#!/bin/sh

###############################################################################
##
##  HIGH VERBOSITY EXAMPLE
##
###############################################################################

# run from directory where this script is
cd `dirname $0`
EXAMPLE_DIR=`pwd`

# check whether echo has the -e option
if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi

$ECHO
$ECHO "$EXAMPLE_DIR : starting"
$ECHO
$ECHO "This example shows how to use cp.x to perform molecular dynamics"
$ECHO "simulation of medium to large systems."

# set the needed environment variables
. ../../../environment_variables

# required executables and pseudopotentials
BIN_LIST="cp.x"
PSEUDO_LIST="O.blyp-mt.UPF H.blyp-vbc.UPF"

$ECHO
$ECHO "  executables directory: $BIN_DIR"
$ECHO "  pseudo directory:      $PSEUDO_DIR"
$ECHO "  temporary directory:   $TMP_DIR"
$ECHO "  checking that needed directories and files exist...\c"

# check for directories
for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do
    if test ! -d $DIR ; then
        $ECHO
        $ECHO "ERROR: $DIR not existent or not a directory"
        $ECHO "Aborting"
        exit 1
    fi
done
for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do
    if test ! -d $DIR ; then
        mkdir $DIR
    fi
done
cd $EXAMPLE_DIR/results

# check for executables
for FILE in $BIN_LIST ; do
    if test ! -x $BIN_DIR/$FILE ; then
        $ECHO
        $ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable"
        $ECHO "Aborting"
        exit 1
    fi
done

# check for pseudopotentials
for FILE in $PSEUDO_LIST ; do
    if test ! -r $PSEUDO_DIR/$FILE ; then
       $ECHO
       $ECHO "Downloading $FILE to $PSEUDO_DIR...\c"
            $WGET $PSEUDO_DIR/$FILE $NETWORK_PSEUDO/$FILE 2> /dev/null
    fi
    if test $? != 0; then
        $ECHO
        $ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable"
        $ECHO "Aborting"
        exit 1
    fi
done
$ECHO " done"

# how to run executables
FPMD_COMMAND="$PARA_PREFIX $BIN_DIR/cp.x $PARA_POSTFIX"
$ECHO
$ECHO "  running cp.x as: $FPMD_COMMAND"
$ECHO

# clean TMP_DIR
$ECHO "  cleaning $TMP_DIR...\c"
rm -rf $TMP_DIR/cp*
$ECHO " done"

# molecular dynamics calculation
cat > h2o-32.in << EOF
 &control
    title = ' Water 32 molecules ',
    calculation = 'cp',
    restart_mode = 'from_scratch', ! 'restart',
    ndr = 50,
    ndw = -1,
    nstep  = 10,
    iprint = 10,
    isave  = 100,
    tstress = .TRUE.,
    tprnfor = .TRUE.,
    dt    = 5.0d0,
    etot_conv_thr = 1.d-8,
    prefix = 'h2o',
    pseudo_dir='$PSEUDO_DIR/',
    outdir='$TMP_DIR/',
 /
 &system
    ibrav = 14,
    celldm(1) = 18.65,
    celldm(2) = 1.0,
    celldm(3) = 1.0,
    celldm(4) = 0.0,
    celldm(5) = 0.0,
    celldm(6) = 0.0,
    nat = 96,
    ntyp = 2,
    nbnd = 128,
    ecutwfc = 70.0,
    ecfixed = 68.0,
    qcutz = 68.0,
    q2sigma = 8.0,
    input_dft = 'BLYP',
 /
 &electrons
    emass = 400.d0,
    emass_cutoff = 2.5d0,
    orthogonalization = 'ortho',
    ortho_eps = 5.d-8,
    ortho_max = 25,
    electron_dynamics = 'sd',
    electron_velocities = 'zero',
    electron_temperature = 'not_controlled',
 /
 &ions
    ion_dynamics = 'none',
    ion_radius(1) = 0.8d0,
    ion_radius(2) = 0.5d0,
!    ion_velocities = 'zero',
    ion_temperature = 'not_controlled'
 /
 &cell
    cell_dynamics = 'none',
    cell_velocities = 'zero',
    press = 0.0d0,
    wmass = 70000.0d0
 /
ATOMIC_SPECIES
 O  16.0d0   O.blyp-mt.UPF
 H  1.0079d0 H.blyp-vbc.UPF
ATOMIC_POSITIONS (crystal)
 O      0.3342   0.3858   0.1702
 O      0.6681   0.0772   0.0996
 O      0.4894   0.2752   0.9664
 O      0.8374   0.0165   0.8885
 O      0.4164   0.1406   0.5374
 O      0.9200   0.2746   0.7479
 O      0.9298   0.6759   0.0546
 O      0.5197   0.5773   0.2470
 O      0.8453   0.2308   0.2531
 O      0.7080   0.4512   0.1102
 O      0.6297   0.6739   0.4697
 O      0.6889   0.4428   0.8100
 O      0.9273   0.8859   0.2748
 O      0.7260   0.9572   0.4514
 O      0.9539   0.6297   0.6304
 O      0.0634   0.4197   0.2665
 O      0.0088   0.1409   0.5073
 O      0.8042   0.4375   0.4942
 O      0.6981   0.1893   0.5833
 O      0.2908   0.5198   0.5234
 O      0.1835   0.3971   0.7808
 O      0.2450   0.2024   0.3474
 O      0.3062   0.1574   0.7995
 O      0.4465   0.8389   0.2161
 O      0.1931   0.5738   0.0049
 O      0.1879   0.9665   0.1899
 O      0.0876   0.6667   0.4085
 O      0.2637   0.7476   0.7879
 O      0.5203   0.6329   0.7214
 O      0.3714   0.8763   0.4899
 O      0.7915   0.8290   0.7054
 O      0.1436   0.9899   0.9297
 H      0.3742   0.3360   0.0929
 H      0.3150   0.3226   0.2472
 H      0.9405   0.1804   0.4516
 H      0.6062   0.0086   0.1372
 H      0.7231   0.0354   0.0264
 H      0.5460   0.2002   0.9884
 H      0.5502   0.3269   0.9029
 H      0.8537   0.1049   0.8480
 H      0.4251   0.0432   0.5210
 H      0.3722   0.1543   0.6275
 H      0.7041   0.0486   0.4909
 H      0.9378   0.2191   0.6620
 H      0.9083   0.7339   0.1314
 H      0.5940   0.5403   0.1919
 H      0.4413   0.5140   0.2303
 H      0.7975   0.1623   0.1939
 H      0.9351   0.2490   0.2169
 H      0.7495   0.3794   0.1764
 H      0.7769   0.5261   0.0949
 H      0.7242   0.6488   0.4514
 H      0.5812   0.6156   0.4033
 H      0.7610   0.3991   0.7586
 H      0.7253   0.4549   0.9012
 H      0.9805   0.8118   0.3158
 H      0.8774   0.9234   0.3508
 H      0.8266   0.9432   0.8185
 H      0.6439   0.9054   0.4658
 H      0.9099   0.7082   0.6739
 H      0.1146   0.3475   0.3129
 H      0.1177   0.4592   0.1936
 H      0.0984   0.1864   0.4941
 H      0.8732   0.4903   0.5432
 H      0.8466   0.4047   0.4105
 H      0.5983   0.1849   0.5758
 H      0.7255   0.2866   0.5619
 H      0.2468   0.6010   0.4948
 H      0.3655   0.5512   0.5766
 H      0.2218   0.4478   0.6984
 H      0.2272   0.3027   0.7736
 H      0.0089   0.3172   0.7749
 H      0.3206   0.1756   0.4126
 H      0.2308   0.1250   0.2800
 H      0.2420   0.1027   0.8550
 H      0.3752   0.1963   0.8703
 H      0.3477   0.8559   0.1901
 H      0.4738   0.7418   0.2103
 H      0.0297   0.6626   0.0605
 H      0.2668   0.5360   0.0599
 H      0.1691   0.9883   0.0958
 H      0.0952   0.9378   0.2237
 H      0.0161   0.6488   0.4768
 H      0.0940   0.5739   0.3729
 H      0.2728   0.6995   0.8762
 H      0.3551   0.7479   0.7517
 H      0.5812   0.5576   0.7579
 H      0.5605   0.6617   0.6349
 H      0.1741   0.5139   0.9284
 H      0.3026   0.8058   0.5084
 H      0.4067   0.8573   0.3940
 H      0.7040   0.7965   0.7365
 H      0.7716   0.8608   0.6097
 H      0.0148   0.6043   0.7064
 H      0.1834   0.9112   0.8662
 H      0.0492   0.9894   0.9207
KSOUT
 2
 1 4
EOF
$ECHO "  running the calculation with 32 H2O molecules...\c"
if test "0$1" -ge 32 ; then
    $FPMD_COMMAND < h2o-32.in > h2o-32.out
    check_failure $?
    $ECHO " done"
else
    $ECHO " skipped" # too big, don't run
fi

# molecular dynamics calculation
cat > h2o-64.in << EOF
 &control
    title = ' Water 64 molecules ',
    calculation = 'cp',
    restart_mode = 'from_scratch', ! 'restart',
    ndr = 50,
    ndw = -1,
    nstep  = 10,
    iprint = 10,
    isave  = 100,
    tstress = .TRUE.,
    tprnfor = .TRUE.,
    dt    = 5.0d0,
    etot_conv_thr = 1.d-8,
    prefix = 'h2o',
    pseudo_dir='$PSEUDO_DIR/',
    outdir='$TMP_DIR/',
 /
 &system
    ibrav = 14,
    celldm(1) = 18.65,
    celldm(2) = 1.0,
    celldm(3) = 2.0,
    celldm(4) = 0.0,
    celldm(5) = 0.0,
    celldm(6) = 0.0,
    nat = 192,
    ntyp = 2,
    nbnd = 256,
    ecutwfc = 70.0,
    ecfixed = 68.0,
    qcutz = 68.0,
    q2sigma = 8.0,
    input_dft = 'BLYP',
 /
 &electrons
    emass = 400.d0,
    emass_cutoff = 2.5d0,
    orthogonalization = 'ortho',
    ortho_eps = 5.d-8,
    ortho_max = 25,
    electron_dynamics = 'sd',
    electron_velocities = 'zero',
    electron_temperature = 'not_controlled',
 /
 &ions
    ion_dynamics = 'none',
    ion_radius(1) = 0.8d0,
    ion_radius(2) = 0.5d0,
!    ion_velocities = 'zero',
    ion_temperature = 'not_controlled'
 /
 &cell
    cell_dynamics = 'none',
    cell_velocities = 'zero',
    press = 0.0d0,
    wmass = 70000.0d0
 /
ATOMIC_SPECIES
 O  16.0d0   O.blyp-mt.UPF
 H  1.0079d0 H.blyp-vbc.UPF
ATOMIC_POSITIONS (crystal)
 O      0.3342   0.3858   0.0851
 O      0.6681   0.0772   0.0498
 O      0.4894   0.2752   0.4832
 O      0.8374   0.0165   0.4442
 O      0.4164   0.1406   0.2687
 O      0.9200   0.2746   0.3740
 O      0.9298   0.6759   0.0273
 O      0.5197   0.5773   0.1235
 O      0.8453   0.2308   0.1265
 O      0.7080   0.4512   0.0551
 O      0.6297   0.6739   0.2349
 O      0.6889   0.4428   0.4050
 O      0.9273   0.8859   0.1374
 O      0.7260   0.9572   0.2257
 O      0.9539   0.6297   0.3152
 O      0.0634   0.4197   0.1333
 O      0.0088   0.1409   0.2536
 O      0.8042   0.4375   0.2471
 O      0.6981   0.1893   0.2917
 O      0.2908   0.5198   0.2617
 O      0.1835   0.3971   0.3904
 O      0.2450   0.2024   0.1737
 O      0.3062   0.1574   0.3997
 O      0.4465   0.8389   0.1080
 O      0.1931   0.5738   0.0024
 O      0.1879   0.9665   0.0950
 O      0.0876   0.6667   0.2042
 O      0.2637   0.7476   0.3940
 O      0.5203   0.6329   0.3607
 O      0.3714   0.8763   0.2450
 O      0.7915   0.8290   0.3527
 O      0.1436   0.9899   0.4648
 O      0.3342   0.3858   0.5851
 O      0.6681   0.0772   0.5498
 O      0.4894   0.2752   0.9832
 O      0.8374   0.0165   0.9442
 O      0.4164   0.1406   0.7687
 O      0.9200   0.2746   0.8740
 O      0.9298   0.6759   0.5273
 O      0.5197   0.5773   0.6235
 O      0.8453   0.2308   0.6265
 O      0.7080   0.4512   0.5551
 O      0.6297   0.6739   0.7349
 O      0.6889   0.4428   0.9050
 O      0.9273   0.8859   0.6374
 O      0.7260   0.9572   0.7257
 O      0.9539   0.6297   0.8152
 O      0.0634   0.4197   0.6333
 O      0.0088   0.1409   0.7536
 O      0.8042   0.4375   0.7471
 O      0.6981   0.1893   0.7917
 O      0.2908   0.5198   0.7617
 O      0.1835   0.3971   0.8904
 O      0.2450   0.2024   0.6737
 O      0.3062   0.1574   0.8997
 O      0.4465   0.8389   0.6080
 O      0.1931   0.5738   0.5024
 O      0.1879   0.9665   0.5950
 O      0.0876   0.6667   0.7042
 O      0.2637   0.7476   0.8940
 O      0.5203   0.6329   0.8607
 O      0.3714   0.8763   0.7450
 O      0.7915   0.8290   0.8527
 O      0.1436   0.9899   0.9648
 H      0.3742   0.3360   0.0464
 H      0.3150   0.3226   0.1236
 H      0.9405   0.1804   0.2258
 H      0.6062   0.0086   0.0686
 H      0.7231   0.0354   0.0132
 H      0.5460   0.2002   0.4942
 H      0.5502   0.3269   0.4515
 H      0.8537   0.1049   0.4240
 H      0.4251   0.0432   0.2605
 H      0.3722   0.1543   0.3137
 H      0.7041   0.0486   0.2455
 H      0.9378   0.2191   0.3310
 H      0.9083   0.7339   0.0657
 H      0.5940   0.5403   0.0959
 H      0.4413   0.5140   0.1152
 H      0.7975   0.1623   0.0969
 H      0.9351   0.2490   0.1085
 H      0.7495   0.3794   0.0882
 H      0.7769   0.5261   0.0474
 H      0.7242   0.6488   0.2257
 H      0.5812   0.6156   0.2016
 H      0.7610   0.3991   0.3793
 H      0.7253   0.4549   0.4506
 H      0.9805   0.8118   0.1579
 H      0.8774   0.9234   0.1754
 H      0.8266   0.9432   0.4093
 H      0.6439   0.9054   0.2329
 H      0.9099   0.7082   0.3370
 H      0.1146   0.3475   0.1565
 H      0.1177   0.4592   0.0968
 H      0.0984   0.1864   0.2470
 H      0.8732   0.4903   0.2716
 H      0.8466   0.4047   0.2052
 H      0.5983   0.1849   0.2879
 H      0.7255   0.2866   0.2809
 H      0.2468   0.6010   0.2474
 H      0.3655   0.5512   0.2883
 H      0.2218   0.4478   0.3492
 H      0.2272   0.3027   0.3868
 H      0.0089   0.3172   0.3875
 H      0.3206   0.1756   0.2063
 H      0.2308   0.1250   0.1400
 H      0.2420   0.1027   0.4275
 H      0.3752   0.1963   0.4351
 H      0.3477   0.8559   0.0950
 H      0.4738   0.7418   0.1051
 H      0.0297   0.6626   0.0302
 H      0.2668   0.5360   0.0300
 H      0.1691   0.9883   0.0479
 H      0.0952   0.9378   0.1119
 H      0.0161   0.6488   0.2384
 H      0.0940   0.5739   0.1865
 H      0.2728   0.6995   0.4381
 H      0.3551   0.7479   0.3759
 H      0.5812   0.5576   0.3790
 H      0.5605   0.6617   0.3175
 H      0.1741   0.5139   0.4642
 H      0.3026   0.8058   0.2542
 H      0.4067   0.8573   0.1970
 H      0.7040   0.7965   0.3683
 H      0.7716   0.8608   0.3049
 H      0.0148   0.6043   0.3532
 H      0.1834   0.9112   0.4331
 H      0.0492   0.9894   0.4603
 H      0.3742   0.3360   0.5464
 H      0.3150   0.3226   0.6236
 H      0.9405   0.1804   0.7258
 H      0.6062   0.0086   0.5686
 H      0.7231   0.0354   0.5132
 H      0.5460   0.2002   0.9942
 H      0.5502   0.3269   0.9515
 H      0.8537   0.1049   0.9240
 H      0.4251   0.0432   0.7605
 H      0.3722   0.1543   0.8137
 H      0.7041   0.0486   0.7455
 H      0.9378   0.2191   0.8310
 H      0.9083   0.7339   0.5657
 H      0.5940   0.5403   0.5959
 H      0.4413   0.5140   0.6152
 H      0.7975   0.1623   0.5969
 H      0.9351   0.2490   0.6085
 H      0.7495   0.3794   0.5882
 H      0.7769   0.5261   0.5474
 H      0.7242   0.6488   0.7257
 H      0.5812   0.6156   0.7016
 H      0.7610   0.3991   0.8793
 H      0.7253   0.4549   0.9506
 H      0.9805   0.8118   0.6579
 H      0.8774   0.9234   0.6754
 H      0.8266   0.9432   0.9093
 H      0.6439   0.9054   0.7329
 H      0.9099   0.7082   0.8370
 H      0.1146   0.3475   0.6565
 H      0.1177   0.4592   0.5968
 H      0.0984   0.1864   0.7470
 H      0.8732   0.4903   0.7716
 H      0.8466   0.4047   0.7052
 H      0.5983   0.1849   0.7879
 H      0.7255   0.2866   0.7809
 H      0.2468   0.6010   0.7474
 H      0.3655   0.5512   0.7883
 H      0.2218   0.4478   0.8492
 H      0.2272   0.3027   0.8868
 H      0.0089   0.3172   0.8875
 H      0.3206   0.1756   0.7063
 H      0.2308   0.1250   0.6400
 H      0.2420   0.1027   0.9275
 H      0.3752   0.1963   0.9351
 H      0.3477   0.8559   0.5950
 H      0.4738   0.7418   0.6051
 H      0.0297   0.6626   0.5302
 H      0.2668   0.5360   0.5300
 H      0.1691   0.9883   0.5479
 H      0.0952   0.9378   0.6119
 H      0.0161   0.6488   0.7384
 H      0.0940   0.5739   0.6865
 H      0.2728   0.6995   0.9381
 H      0.3551   0.7479   0.8759
 H      0.5812   0.5576   0.8790
 H      0.5605   0.6617   0.8175
 H      0.1741   0.5139   0.9642
 H      0.3026   0.8058   0.7542
 H      0.4067   0.8573   0.6970
 H      0.7040   0.7965   0.8683
 H      0.7716   0.8608   0.8049
 H      0.0148   0.6043   0.8532
 H      0.1834   0.9112   0.9331
 H      0.0492   0.9894   0.9603
EOF
$ECHO "  running the calculation with 64 H2O molecules...\c"
if test "0$1" -ge 64 ; then
    $FPMD_COMMAND < h2o-64.in > h2o-64.out
    check_failure $?
    $ECHO " done"
else
    $ECHO " skipped" # too big, don't run
fi

# molecular dynamics calculation
cat > h2o-128.in << EOF
 &control
    title = ' Water 128 molecules ',
    calculation = 'cp',
    restart_mode = 'from_scratch', ! 'restart',
    ndr = 50,
    ndw = -1,
    nstep  = 10,
    iprint = 10,
    isave  = 100,
    tstress = .TRUE.,
    tprnfor = .TRUE.,
    dt    = 5.0d0,
    etot_conv_thr = 1.d-8,
    prefix = 'h2o',
    pseudo_dir='$PSEUDO_DIR/',
    outdir='$TMP_DIR/',
 /
 &system
    ibrav = 14,
    celldm(1) = 18.65,
    celldm(2) = 2.0,
    celldm(3) = 2.0,
    celldm(4) = 0.0,
    celldm(5) = 0.0,
    celldm(6) = 0.0,
    nat = 384,
    ntyp = 2,
    nbnd = 512,
    ecutwfc = 70.0,
    ecfixed = 68.0,
    qcutz = 68.0,
    q2sigma = 8.0,
    input_dft = 'BLYP',
 /
 &electrons
    emass = 400.d0,
    emass_cutoff = 2.5d0,
    orthogonalization = 'ortho',
    ortho_eps = 5.d-8,
    ortho_max = 25,
    electron_dynamics = 'sd',
    electron_velocities = 'zero',
    electron_temperature = 'not_controlled',
 /
 &ions
    ion_dynamics = 'none',
    ion_radius(1) = 0.8d0,
    ion_radius(2) = 0.5d0,
!    ion_velocities = 'zero',
    ion_temperature = 'not_controlled'
 /
 &cell
    cell_dynamics = 'none',
    cell_velocities = 'zero',
    press = 0.0d0,
    wmass = 70000.0d0
 /
ATOMIC_SPECIES
 O  16.0d0   O.blyp-mt.UPF
 H  1.0079d0 H.blyp-vbc.UPF
ATOMIC_POSITIONS (crystal)
 O      0.3342   0.1929   0.0851
 O      0.6681   0.0386   0.0498
 O      0.4894   0.1376   0.4832
 O      0.8374   0.0083   0.4442
 O      0.4164   0.0703   0.2687
 O      0.9200   0.1373   0.3740
 O      0.9298   0.3379   0.0273
 O      0.5197   0.2887   0.1235
 O      0.8453   0.1154   0.1265
 O      0.7080   0.2256   0.0551
 O      0.6297   0.3370   0.2349
 O      0.6889   0.2214   0.4050
 O      0.9273   0.4430   0.1374
 O      0.7260   0.4786   0.2257
 O      0.9539   0.3149   0.3152
 O      0.0634   0.2099   0.1333
 O      0.0088   0.0704   0.2536
 O      0.8042   0.2188   0.2471
 O      0.6981   0.0946   0.2917
 O      0.2908   0.2599   0.2617
 O      0.1835   0.1986   0.3904
 O      0.2450   0.1012   0.1737
 O      0.3062   0.0787   0.3997
 O      0.4465   0.4194   0.1080
 O      0.1931   0.2869   0.0024
 O      0.1879   0.4833   0.0950
 O      0.0876   0.3333   0.2042
 O      0.2637   0.3738   0.3940
 O      0.5203   0.3165   0.3607
 O      0.3714   0.4381   0.2450
 O      0.7915   0.4145   0.3527
 O      0.1436   0.4950   0.4648
 O      0.3342   0.1929   0.5851
 O      0.6681   0.0386   0.5498
 O      0.4894   0.1376   0.9832
 O      0.8374   0.0083   0.9442
 O      0.4164   0.0703   0.7687
 O      0.9200   0.1373   0.8740
 O      0.9298   0.3379   0.5273
 O      0.5197   0.2887   0.6235
 O      0.8453   0.1154   0.6265
 O      0.7080   0.2256   0.5551
 O      0.6297   0.3370   0.7349
 O      0.6889   0.2214   0.9050
 O      0.9273   0.4430   0.6374
 O      0.7260   0.4786   0.7257
 O      0.9539   0.3149   0.8152
 O      0.0634   0.2099   0.6333
 O      0.0088   0.0704   0.7536
 O      0.8042   0.2188   0.7471
 O      0.6981   0.0946   0.7917
 O      0.2908   0.2599   0.7617
 O      0.1835   0.1986   0.8904
 O      0.2450   0.1012   0.6737
 O      0.3062   0.0787   0.8997
 O      0.4465   0.4194   0.6080
 O      0.1931   0.2869   0.5024
 O      0.1879   0.4833   0.5950
 O      0.0876   0.3333   0.7042
 O      0.2637   0.3738   0.8940
 O      0.5203   0.3165   0.8607
 O      0.3714   0.4381   0.7450
 O      0.7915   0.4145   0.8527
 O      0.1436   0.4950   0.9648
 O      0.3342   0.6929   0.0851
 O      0.6681   0.5386   0.0498
 O      0.4894   0.6376   0.4832
 O      0.8374   0.5083   0.4442
 O      0.4164   0.5703   0.2687
 O      0.9200   0.6373   0.3740
 O      0.9298   0.8379   0.0273
 O      0.5197   0.7887   0.1235
 O      0.8453   0.6154   0.1265
 O      0.7080   0.7256   0.0551
 O      0.6297   0.8370   0.2349
 O      0.6889   0.7214   0.4050
 O      0.9273   0.9430   0.1374
 O      0.7260   0.9786   0.2257
 O      0.9539   0.8149   0.3152
 O      0.0634   0.7099   0.1333
 O      0.0088   0.5704   0.2536
 O      0.8042   0.7188   0.2471
 O      0.6981   0.5946   0.2917
 O      0.2908   0.7599   0.2617
 O      0.1835   0.6986   0.3904
 O      0.2450   0.6012   0.1737
 O      0.3062   0.5787   0.3997
 O      0.4465   0.9194   0.1080
 O      0.1931   0.7869   0.0024
 O      0.1879   0.9833   0.0950
 O      0.0876   0.8333   0.2042
 O      0.2637   0.8738   0.3940
 O      0.5203   0.8165   0.3607
 O      0.3714   0.9381   0.2450
 O      0.7915   0.9145   0.3527
 O      0.1436   0.9950   0.4648
 O      0.3342   0.6929   0.5851
 O      0.6681   0.5386   0.5498
 O      0.4894   0.6376   0.9832
 O      0.8374   0.5083   0.9442
 O      0.4164   0.5703   0.7687
 O      0.9200   0.6373   0.8740
 O      0.9298   0.8379   0.5273
 O      0.5197   0.7887   0.6235
 O      0.8453   0.6154   0.6265
 O      0.7080   0.7256   0.5551
 O      0.6297   0.8370   0.7349
 O      0.6889   0.7214   0.9050
 O      0.9273   0.9430   0.6374
 O      0.7260   0.9786   0.7257
 O      0.9539   0.8149   0.8152
 O      0.0634   0.7099   0.6333
 O      0.0088   0.5704   0.7536
 O      0.8042   0.7188   0.7471
 O      0.6981   0.5946   0.7917
 O      0.2908   0.7599   0.7617
 O      0.1835   0.6986   0.8904
 O      0.2450   0.6012   0.6737
 O      0.3062   0.5787   0.8997
 O      0.4465   0.9194   0.6080
 O      0.1931   0.7869   0.5024
 O      0.1879   0.9833   0.5950
 O      0.0876   0.8333   0.7042
 O      0.2637   0.8738   0.8940
 O      0.5203   0.8165   0.8607
 O      0.3714   0.9381   0.7450
 O      0.7915   0.9145   0.8527
 O      0.1436   0.9950   0.9648
 H      0.3742   0.1680   0.0464
 H      0.3150   0.1613   0.1236
 H      0.9405   0.0902   0.2258
 H      0.6062   0.0043   0.0686
 H      0.7231   0.0177   0.0132
 H      0.5460   0.1001   0.4942
 H      0.5502   0.1635   0.4515
 H      0.8537   0.0524   0.4240
 H      0.4251   0.0216   0.2605
 H      0.3722   0.0771   0.3137
 H      0.7041   0.0243   0.2455
 H      0.9378   0.1095   0.3310
 H      0.9083   0.3669   0.0657
 H      0.5940   0.2702   0.0959
 H      0.4413   0.2570   0.1152
 H      0.7975   0.0811   0.0969
 H      0.9351   0.1245   0.1085
 H      0.7495   0.1897   0.0882
 H      0.7769   0.2631   0.0474
 H      0.7242   0.3244   0.2257
 H      0.5812   0.3078   0.2016
 H      0.7610   0.1996   0.3793
 H      0.7253   0.2275   0.4506
 H      0.9805   0.4059   0.1579
 H      0.8774   0.4617   0.1754
 H      0.8266   0.4716   0.4093
 H      0.6439   0.4527   0.2329
 H      0.9099   0.3541   0.3370
 H      0.1146   0.1737   0.1565
 H      0.1177   0.2296   0.0968
 H      0.0984   0.0932   0.2470
 H      0.8732   0.2452   0.2716
 H      0.8466   0.2024   0.2052
 H      0.5983   0.0925   0.2879
 H      0.7255   0.1433   0.2809
 H      0.2468   0.3005   0.2474
 H      0.3655   0.2756   0.2883
 H      0.2218   0.2239   0.3492
 H      0.2272   0.1514   0.3868
 H      0.0089   0.1586   0.3875
 H      0.3206   0.0878   0.2063
 H      0.2308   0.0625   0.1400
 H      0.2420   0.0513   0.4275
 H      0.3752   0.0982   0.4351
 H      0.3477   0.4279   0.0950
 H      0.4738   0.3709   0.1051
 H      0.0297   0.3313   0.0302
 H      0.2668   0.2680   0.0300
 H      0.1691   0.4941   0.0479
 H      0.0952   0.4689   0.1119
 H      0.0161   0.3244   0.2384
 H      0.0940   0.2869   0.1865
 H      0.2728   0.3498   0.4381
 H      0.3551   0.3740   0.3759
 H      0.5812   0.2788   0.3790
 H      0.5605   0.3308   0.3175
 H      0.1741   0.2570   0.4642
 H      0.3026   0.4029   0.2542
 H      0.4067   0.4286   0.1970
 H      0.7040   0.3982   0.3683
 H      0.7716   0.4304   0.3049
 H      0.0148   0.3021   0.3532
 H      0.1834   0.4556   0.4331
 H      0.0492   0.4947   0.4603
 H      0.3742   0.1680   0.5464
 H      0.3150   0.1613   0.6236
 H      0.9405   0.0902   0.7258
 H      0.6062   0.0043   0.5686
 H      0.7231   0.0177   0.5132
 H      0.5460   0.1001   0.9942
 H      0.5502   0.1635   0.9515
 H      0.8537   0.0524   0.9240
 H      0.4251   0.0216   0.7605
 H      0.3722   0.0771   0.8137
 H      0.7041   0.0243   0.7455
 H      0.9378   0.1095   0.8310
 H      0.9083   0.3669   0.5657
 H      0.5940   0.2702   0.5959
 H      0.4413   0.2570   0.6152
 H      0.7975   0.0811   0.5969
 H      0.9351   0.1245   0.6085
 H      0.7495   0.1897   0.5882
 H      0.7769   0.2631   0.5474
 H      0.7242   0.3244   0.7257
 H      0.5812   0.3078   0.7016
 H      0.7610   0.1996   0.8793
 H      0.7253   0.2275   0.9506
 H      0.9805   0.4059   0.6579
 H      0.8774   0.4617   0.6754
 H      0.8266   0.4716   0.9093
 H      0.6439   0.4527   0.7329
 H      0.9099   0.3541   0.8370
 H      0.1146   0.1737   0.6565
 H      0.1177   0.2296   0.5968
 H      0.0984   0.0932   0.7470
 H      0.8732   0.2452   0.7716
 H      0.8466   0.2024   0.7052
 H      0.5983   0.0925   0.7879
 H      0.7255   0.1433   0.7809
 H      0.2468   0.3005   0.7474
 H      0.3655   0.2756   0.7883
 H      0.2218   0.2239   0.8492
 H      0.2272   0.1514   0.8868
 H      0.0089   0.1586   0.8875
 H      0.3206   0.0878   0.7063
 H      0.2308   0.0625   0.6400
 H      0.2420   0.0513   0.9275
 H      0.3752   0.0982   0.9351
 H      0.3477   0.4279   0.5950
 H      0.4738   0.3709   0.6051
 H      0.0297   0.3313   0.5302
 H      0.2668   0.2680   0.5300
 H      0.1691   0.4941   0.5479
 H      0.0952   0.4689   0.6119
 H      0.0161   0.3244   0.7384
 H      0.0940   0.2869   0.6865
 H      0.2728   0.3498   0.9381
 H      0.3551   0.3740   0.8759
 H      0.5812   0.2788   0.8790
 H      0.5605   0.3308   0.8175
 H      0.1741   0.2570   0.9642
 H      0.3026   0.4029   0.7542
 H      0.4067   0.4286   0.6970
 H      0.7040   0.3982   0.8683
 H      0.7716   0.4304   0.8049
 H      0.0148   0.3021   0.8532
 H      0.1834   0.4556   0.9331
 H      0.0492   0.4947   0.9603
 H      0.3742   0.6680   0.0464
 H      0.3150   0.6613   0.1236
 H      0.9405   0.5902   0.2258
 H      0.6062   0.5043   0.0686
 H      0.7231   0.5177   0.0132
 H      0.5460   0.6001   0.4942
 H      0.5502   0.6635   0.4515
 H      0.8537   0.5524   0.4240
 H      0.4251   0.5216   0.2605
 H      0.3722   0.5771   0.3137
 H      0.7041   0.5243   0.2455
 H      0.9378   0.6095   0.3310
 H      0.9083   0.8669   0.0657
 H      0.5940   0.7702   0.0959
 H      0.4413   0.7570   0.1152
 H      0.7975   0.5811   0.0969
 H      0.9351   0.6245   0.1085
 H      0.7495   0.6897   0.0882
 H      0.7769   0.7631   0.0474
 H      0.7242   0.8244   0.2257
 H      0.5812   0.8078   0.2016
 H      0.7610   0.6996   0.3793
 H      0.7253   0.7275   0.4506
 H      0.9805   0.9059   0.1579
 H      0.8774   0.9617   0.1754
 H      0.8266   0.9716   0.4093
 H      0.6439   0.9527   0.2329
 H      0.9099   0.8541   0.3370
 H      0.1146   0.6737   0.1565
 H      0.1177   0.7296   0.0968
 H      0.0984   0.5932   0.2470
 H      0.8732   0.7452   0.2716
 H      0.8466   0.7024   0.2052
 H      0.5983   0.5925   0.2879
 H      0.7255   0.6433   0.2809
 H      0.2468   0.8005   0.2474
 H      0.3655   0.7756   0.2883
 H      0.2218   0.7239   0.3492
 H      0.2272   0.6514   0.3868
 H      0.0089   0.6586   0.3875
 H      0.3206   0.5878   0.2063
 H      0.2308   0.5625   0.1400
 H      0.2420   0.5513   0.4275
 H      0.3752   0.5982   0.4351
 H      0.3477   0.9279   0.0950
 H      0.4738   0.8709   0.1051
 H      0.0297   0.8313   0.0302
 H      0.2668   0.7680   0.0300
 H      0.1691   0.9941   0.0479
 H      0.0952   0.9689   0.1119
 H      0.0161   0.8244   0.2384
 H      0.0940   0.7869   0.1865
 H      0.2728   0.8498   0.4381
 H      0.3551   0.8740   0.3759
 H      0.5812   0.7788   0.3790
 H      0.5605   0.8308   0.3175
 H      0.1741   0.7570   0.4642
 H      0.3026   0.9029   0.2542
 H      0.4067   0.9286   0.1970
 H      0.7040   0.8982   0.3683
 H      0.7716   0.9304   0.3049
 H      0.0148   0.8021   0.3532
 H      0.1834   0.9556   0.4331
 H      0.0492   0.9947   0.4603
 H      0.3742   0.6680   0.5464
 H      0.3150   0.6613   0.6236
 H      0.9405   0.5902   0.7258
 H      0.6062   0.5043   0.5686
 H      0.7231   0.5177   0.5132
 H      0.5460   0.6001   0.9942
 H      0.5502   0.6635   0.9515
 H      0.8537   0.5524   0.9240
 H      0.4251   0.5216   0.7605
 H      0.3722   0.5771   0.8137
 H      0.7041   0.5243   0.7455
 H      0.9378   0.6095   0.8310
 H      0.9083   0.8669   0.5657
 H      0.5940   0.7702   0.5959
 H      0.4413   0.7570   0.6152
 H      0.7975   0.5811   0.5969
 H      0.9351   0.6245   0.6085
 H      0.7495   0.6897   0.5882
 H      0.7769   0.7631   0.5474
 H      0.7242   0.8244   0.7257
 H      0.5812   0.8078   0.7016
 H      0.7610   0.6996   0.8793
 H      0.7253   0.7275   0.9506
 H      0.9805   0.9059   0.6579
 H      0.8774   0.9617   0.6754
 H      0.8266   0.9716   0.9093
 H      0.6439   0.9527   0.7329
 H      0.9099   0.8541   0.8370
 H      0.1146   0.6737   0.6565
 H      0.1177   0.7296   0.5968
 H      0.0984   0.5932   0.7470
 H      0.8732   0.7452   0.7716
 H      0.8466   0.7024   0.7052
 H      0.5983   0.5925   0.7879
 H      0.7255   0.6433   0.7809
 H      0.2468   0.8005   0.7474
 H      0.3655   0.7756   0.7883
 H      0.2218   0.7239   0.8492
 H      0.2272   0.6514   0.8868
 H      0.0089   0.6586   0.8875
 H      0.3206   0.5878   0.7063
 H      0.2308   0.5625   0.6400
 H      0.2420   0.5513   0.9275
 H      0.3752   0.5982   0.9351
 H      0.3477   0.9279   0.5950
 H      0.4738   0.8709   0.6051
 H      0.0297   0.8313   0.5302
 H      0.2668   0.7680   0.5300
 H      0.1691   0.9941   0.5479
 H      0.0952   0.9689   0.6119
 H      0.0161   0.8244   0.7384
 H      0.0940   0.7869   0.6865
 H      0.2728   0.8498   0.9381
 H      0.3551   0.8740   0.8759
 H      0.5812   0.7788   0.8790
 H      0.5605   0.8308   0.8175
 H      0.1741   0.7570   0.9642
 H      0.3026   0.9029   0.7542
 H      0.4067   0.9286   0.6970
 H      0.7040   0.8982   0.8683
 H      0.7716   0.9304   0.8049
 H      0.0148   0.8021   0.8532
 H      0.1834   0.9556   0.9331
 H      0.0492   0.9947   0.9603
EOF
$ECHO "  running the calculation with 128 H2O molecules...\c"
if test "0$1" -ge 128 ; then
    $FPMD_COMMAND < h2o-128.in > h2o-128.out
    check_failure $?
    $ECHO " done"
else
    $ECHO " skipped" # too big, don't run
fi

# molecular dynamics calculation
cat > h2o-256.in << EOF
 &control
    title = ' Water 256 molecules ',
    calculation = 'cp',
    restart_mode = 'from_scratch', ! 'restart',
    ndr = 50,
    ndw = -1,
    nstep  = 10,
    iprint = 10,
    isave  = 100,
    tstress = .TRUE.,
    tprnfor = .TRUE.,
    dt    = 5.0d0,
    etot_conv_thr = 1.d-8,
    prefix = 'h2o',
    pseudo_dir='$PSEUDO_DIR/',
    outdir='$TMP_DIR/',
 /
 &system
    ibrav = 14,
    celldm(1) = 37.30,
    celldm(2) = 1.0,
    celldm(3) = 1.0,
    celldm(4) = 0.0,
    celldm(5) = 0.0,
    celldm(6) = 0.0,
    nat = 768,
    ntyp = 2,
    nbnd = 1024,
    ecutwfc = 70.0,
    ecfixed = 68.0,
    qcutz = 68.0,
    q2sigma = 8.0,
    input_dft = 'BLYP',
 /
 &electrons
    emass = 400.d0,
    emass_cutoff = 2.5d0,
    orthogonalization = 'ortho',
    ortho_eps = 5.d-8,
    ortho_max = 25,
    electron_dynamics = 'sd',
    electron_velocities = 'zero',
    electron_temperature = 'not_controlled',
 /
 &ions
    ion_dynamics = 'none',
    ion_radius(1) = 0.8d0,
    ion_radius(2) = 0.5d0,
!    ion_velocities = 'zero',
    ion_temperature = 'not_controlled'
 /
 &cell
    cell_dynamics = 'none',
    cell_velocities = 'zero',
    press = 0.0d0,
    wmass = 70000.0d0
 /
ATOMIC_SPECIES
 O  16.0d0   O.blyp-mt.UPF
 H  1.0079d0 H.blyp-vbc.UPF
ATOMIC_POSITIONS (crystal)
 O      0.1671   0.1929   0.0851
 O      0.3341   0.0386   0.0498
 O      0.2447   0.1376   0.4832
 O      0.4187   0.0083   0.4442
 O      0.2082   0.0703   0.2687
 O      0.4600   0.1373   0.3740
 O      0.4649   0.3379   0.0273
 O      0.2599   0.2887   0.1235
 O      0.4227   0.1154   0.1265
 O      0.3540   0.2256   0.0551
 O      0.3149   0.3370   0.2349
 O      0.3444   0.2214   0.4050
 O      0.4637   0.4430   0.1374
 O      0.3630   0.4786   0.2257
 O      0.4769   0.3149   0.3152
 O      0.0317   0.2099   0.1333
 O      0.0044   0.0704   0.2536
 O      0.4021   0.2188   0.2471
 O      0.3491   0.0946   0.2917
 O      0.1454   0.2599   0.2617
 O      0.0917   0.1986   0.3904
 O      0.1225   0.1012   0.1737
 O      0.1531   0.0787   0.3997
 O      0.2233   0.4194   0.1080
 O      0.0965   0.2869   0.0024
 O      0.0940   0.4833   0.0950
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 H      0.3220   0.4527   0.7329
 H      0.4550   0.3541   0.8370
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 H      0.4366   0.2452   0.7716
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 H      0.2992   0.0925   0.7879
 H      0.3628   0.1433   0.7809
 H      0.1234   0.3005   0.7474
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 H      0.1109   0.2239   0.8492
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 H      0.1154   0.0625   0.6400
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 H      0.1876   0.0982   0.9351
 H      0.1739   0.4279   0.5950
 H      0.2369   0.3709   0.6051
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 H      0.1334   0.2680   0.5300
 H      0.0846   0.4941   0.5479
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 H      0.0080   0.3244   0.7384
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 H      0.1776   0.3740   0.8759
 H      0.2906   0.2788   0.8790
 H      0.2802   0.3308   0.8175
 H      0.0871   0.2570   0.9642
 H      0.1513   0.4029   0.7542
 H      0.2034   0.4286   0.6970
 H      0.3520   0.3982   0.8683
 H      0.3858   0.4304   0.8049
 H      0.0074   0.3021   0.8532
 H      0.0917   0.4556   0.9331
 H      0.0246   0.4947   0.9603
 H      0.1871   0.6680   0.0464
 H      0.1575   0.6613   0.1236
 H      0.4703   0.5902   0.2258
 H      0.3031   0.5043   0.0686
 H      0.3615   0.5177   0.0132
 H      0.2730   0.6001   0.4942
 H      0.2751   0.6635   0.4515
 H      0.4269   0.5524   0.4240
 H      0.2125   0.5216   0.2605
 H      0.1861   0.5771   0.3137
 H      0.3520   0.5243   0.2455
 H      0.4689   0.6095   0.3310
 H      0.4541   0.8669   0.0657
 H      0.2970   0.7702   0.0959
 H      0.2207   0.7570   0.1152
 H      0.3987   0.5811   0.0969
 H      0.4676   0.6245   0.1085
 H      0.3748   0.6897   0.0882
 H      0.3885   0.7631   0.0474
 H      0.3621   0.8244   0.2257
 H      0.2906   0.8078   0.2016
 H      0.3805   0.6996   0.3793
 H      0.3626   0.7275   0.4506
 H      0.4903   0.9059   0.1579
 H      0.4387   0.9617   0.1754
 H      0.4133   0.9716   0.4093
 H      0.3220   0.9527   0.2329
 H      0.4550   0.8541   0.3370
 H      0.0573   0.6737   0.1565
 H      0.0588   0.7296   0.0968
 H      0.0492   0.5932   0.2470
 H      0.4366   0.7452   0.2716
 H      0.4233   0.7024   0.2052
 H      0.2992   0.5925   0.2879
 H      0.3628   0.6433   0.2809
 H      0.1234   0.8005   0.2474
 H      0.1827   0.7756   0.2883
 H      0.1109   0.7239   0.3492
 H      0.1136   0.6514   0.3868
 H      0.0044   0.6586   0.3875
 H      0.1603   0.5878   0.2063
 H      0.1154   0.5625   0.1400
 H      0.1210   0.5513   0.4275
 H      0.1876   0.5982   0.4351
 H      0.1739   0.9279   0.0950
 H      0.2369   0.8709   0.1051
 H      0.0149   0.8313   0.0302
 H      0.1334   0.7680   0.0300
 H      0.0846   0.9941   0.0479
 H      0.0476   0.9689   0.1119
 H      0.0080   0.8244   0.2384
 H      0.0470   0.7869   0.1865
 H      0.1364   0.8498   0.4381
 H      0.1776   0.8740   0.3759
 H      0.2906   0.7788   0.3790
 H      0.2802   0.8308   0.3175
 H      0.0871   0.7570   0.4642
 H      0.1513   0.9029   0.2542
 H      0.2034   0.9286   0.1970
 H      0.3520   0.8982   0.3683
 H      0.3858   0.9304   0.3049
 H      0.0074   0.8021   0.3532
 H      0.0917   0.9556   0.4331
 H      0.0246   0.9947   0.4603
 H      0.1871   0.6680   0.5464
 H      0.1575   0.6613   0.6236
 H      0.4703   0.5902   0.7258
 H      0.3031   0.5043   0.5686
 H      0.3615   0.5177   0.5132
 H      0.2730   0.6001   0.9942
 H      0.2751   0.6635   0.9515
 H      0.4269   0.5524   0.9240
 H      0.2125   0.5216   0.7605
 H      0.1861   0.5771   0.8137
 H      0.3520   0.5243   0.7455
 H      0.4689   0.6095   0.8310
 H      0.4541   0.8669   0.5657
 H      0.2970   0.7702   0.5959
 H      0.2207   0.7570   0.6152
 H      0.3987   0.5811   0.5969
 H      0.4676   0.6245   0.6085
 H      0.3748   0.6897   0.5882
 H      0.3885   0.7631   0.5474
 H      0.3621   0.8244   0.7257
 H      0.2906   0.8078   0.7016
 H      0.3805   0.6996   0.8793
 H      0.3626   0.7275   0.9506
 H      0.4903   0.9059   0.6579
 H      0.4387   0.9617   0.6754
 H      0.4133   0.9716   0.9093
 H      0.3220   0.9527   0.7329
 H      0.4550   0.8541   0.8370
 H      0.0573   0.6737   0.6565
 H      0.0588   0.7296   0.5968
 H      0.0492   0.5932   0.7470
 H      0.4366   0.7452   0.7716
 H      0.4233   0.7024   0.7052
 H      0.2992   0.5925   0.7879
 H      0.3628   0.6433   0.7809
 H      0.1234   0.8005   0.7474
 H      0.1827   0.7756   0.7883
 H      0.1109   0.7239   0.8492
 H      0.1136   0.6514   0.8868
 H      0.0044   0.6586   0.8875
 H      0.1603   0.5878   0.7063
 H      0.1154   0.5625   0.6400
 H      0.1210   0.5513   0.9275
 H      0.1876   0.5982   0.9351
 H      0.1739   0.9279   0.5950
 H      0.2369   0.8709   0.6051
 H      0.0149   0.8313   0.5302
 H      0.1334   0.7680   0.5300
 H      0.0846   0.9941   0.5479
 H      0.0476   0.9689   0.6119
 H      0.0080   0.8244   0.7384
 H      0.0470   0.7869   0.6865
 H      0.1364   0.8498   0.9381
 H      0.1776   0.8740   0.8759
 H      0.2906   0.7788   0.8790
 H      0.2802   0.8308   0.8175
 H      0.0871   0.7570   0.9642
 H      0.1513   0.9029   0.7542
 H      0.2034   0.9286   0.6970
 H      0.3520   0.8982   0.8683
 H      0.3858   0.9304   0.8049
 H      0.0074   0.8021   0.8532
 H      0.0917   0.9556   0.9331
 H      0.0246   0.9947   0.9603
 H      0.6871   0.1680   0.0464
 H      0.6575   0.1613   0.1236
 H      0.9703   0.0902   0.2258
 H      0.8031   0.0043   0.0686
 H      0.8615   0.0177   0.0132
 H      0.7730   0.1001   0.4942
 H      0.7751   0.1635   0.4515
 H      0.9269   0.0524   0.4240
 H      0.7125   0.0216   0.2605
 H      0.6861   0.0771   0.3137
 H      0.8520   0.0243   0.2455
 H      0.9689   0.1095   0.3310
 H      0.9541   0.3669   0.0657
 H      0.7970   0.2702   0.0959
 H      0.7207   0.2570   0.1152
 H      0.8987   0.0811   0.0969
 H      0.9676   0.1245   0.1085
 H      0.8748   0.1897   0.0882
 H      0.8885   0.2631   0.0474
 H      0.8621   0.3244   0.2257
 H      0.7906   0.3078   0.2016
 H      0.8805   0.1996   0.3793
 H      0.8626   0.2275   0.4506
 H      0.9903   0.4059   0.1579
 H      0.9387   0.4617   0.1754
 H      0.9133   0.4716   0.4093
 H      0.8220   0.4527   0.2329
 H      0.9550   0.3541   0.3370
 H      0.5573   0.1737   0.1565
 H      0.5588   0.2296   0.0968
 H      0.5492   0.0932   0.2470
 H      0.9366   0.2452   0.2716
 H      0.9233   0.2024   0.2052
 H      0.7992   0.0925   0.2879
 H      0.8628   0.1433   0.2809
 H      0.6234   0.3005   0.2474
 H      0.6827   0.2756   0.2883
 H      0.6109   0.2239   0.3492
 H      0.6136   0.1514   0.3868
 H      0.5044   0.1586   0.3875
 H      0.6603   0.0878   0.2063
 H      0.6154   0.0625   0.1400
 H      0.6210   0.0513   0.4275
 H      0.6876   0.0982   0.4351
 H      0.6739   0.4279   0.0950
 H      0.7369   0.3709   0.1051
 H      0.5149   0.3313   0.0302
 H      0.6334   0.2680   0.0300
 H      0.5846   0.4941   0.0479
 H      0.5476   0.4689   0.1119
 H      0.5080   0.3244   0.2384
 H      0.5470   0.2869   0.1865
 H      0.6364   0.3498   0.4381
 H      0.6776   0.3740   0.3759
 H      0.7906   0.2788   0.3790
 H      0.7802   0.3308   0.3175
 H      0.5871   0.2570   0.4642
 H      0.6513   0.4029   0.2542
 H      0.7034   0.4286   0.1970
 H      0.8520   0.3982   0.3683
 H      0.8858   0.4304   0.3049
 H      0.5074   0.3021   0.3532
 H      0.5917   0.4556   0.4331
 H      0.5246   0.4947   0.4603
 H      0.6871   0.1680   0.5464
 H      0.6575   0.1613   0.6236
 H      0.9703   0.0902   0.7258
 H      0.8031   0.0043   0.5686
 H      0.8615   0.0177   0.5132
 H      0.7730   0.1001   0.9942
 H      0.7751   0.1635   0.9515
 H      0.9269   0.0524   0.9240
 H      0.7125   0.0216   0.7605
 H      0.6861   0.0771   0.8137
 H      0.8520   0.0243   0.7455
 H      0.9689   0.1095   0.8310
 H      0.9541   0.3669   0.5657
 H      0.7970   0.2702   0.5959
 H      0.7207   0.2570   0.6152
 H      0.8987   0.0811   0.5969
 H      0.9676   0.1245   0.6085
 H      0.8748   0.1897   0.5882
 H      0.8885   0.2631   0.5474
 H      0.8621   0.3244   0.7257
 H      0.7906   0.3078   0.7016
 H      0.8805   0.1996   0.8793
 H      0.8626   0.2275   0.9506
 H      0.9903   0.4059   0.6579
 H      0.9387   0.4617   0.6754
 H      0.9133   0.4716   0.9093
 H      0.8220   0.4527   0.7329
 H      0.9550   0.3541   0.8370
 H      0.5573   0.1737   0.6565
 H      0.5588   0.2296   0.5968
 H      0.5492   0.0932   0.7470
 H      0.9366   0.2452   0.7716
 H      0.9233   0.2024   0.7052
 H      0.7992   0.0925   0.7879
 H      0.8628   0.1433   0.7809
 H      0.6234   0.3005   0.7474
 H      0.6827   0.2756   0.7883
 H      0.6109   0.2239   0.8492
 H      0.6136   0.1514   0.8868
 H      0.5044   0.1586   0.8875
 H      0.6603   0.0878   0.7063
 H      0.6154   0.0625   0.6400
 H      0.6210   0.0513   0.9275
 H      0.6876   0.0982   0.9351
 H      0.6739   0.4279   0.5950
 H      0.7369   0.3709   0.6051
 H      0.5149   0.3313   0.5302
 H      0.6334   0.2680   0.5300
 H      0.5846   0.4941   0.5479
 H      0.5476   0.4689   0.6119
 H      0.5080   0.3244   0.7384
 H      0.5470   0.2869   0.6865
 H      0.6364   0.3498   0.9381
 H      0.6776   0.3740   0.8759
 H      0.7906   0.2788   0.8790
 H      0.7802   0.3308   0.8175
 H      0.5871   0.2570   0.9642
 H      0.6513   0.4029   0.7542
 H      0.7034   0.4286   0.6970
 H      0.8520   0.3982   0.8683
 H      0.8858   0.4304   0.8049
 H      0.5074   0.3021   0.8532
 H      0.5917   0.4556   0.9331
 H      0.5246   0.4947   0.9603
 H      0.6871   0.6680   0.0464
 H      0.6575   0.6613   0.1236
 H      0.9703   0.5902   0.2258
 H      0.8031   0.5043   0.0686
 H      0.8615   0.5177   0.0132
 H      0.7730   0.6001   0.4942
 H      0.7751   0.6635   0.4515
 H      0.9269   0.5524   0.4240
 H      0.7125   0.5216   0.2605
 H      0.6861   0.5771   0.3137
 H      0.8520   0.5243   0.2455
 H      0.9689   0.6095   0.3310
 H      0.9541   0.8669   0.0657
 H      0.7970   0.7702   0.0959
 H      0.7207   0.7570   0.1152
 H      0.8987   0.5811   0.0969
 H      0.9676   0.6245   0.1085
 H      0.8748   0.6897   0.0882
 H      0.8885   0.7631   0.0474
 H      0.8621   0.8244   0.2257
 H      0.7906   0.8078   0.2016
 H      0.8805   0.6996   0.3793
 H      0.8626   0.7275   0.4506
 H      0.9903   0.9059   0.1579
 H      0.9387   0.9617   0.1754
 H      0.9133   0.9716   0.4093
 H      0.8220   0.9527   0.2329
 H      0.9550   0.8541   0.3370
 H      0.5573   0.6737   0.1565
 H      0.5588   0.7296   0.0968
 H      0.5492   0.5932   0.2470
 H      0.9366   0.7452   0.2716
 H      0.9233   0.7024   0.2052
 H      0.7992   0.5925   0.2879
 H      0.8628   0.6433   0.2809
 H      0.6234   0.8005   0.2474
 H      0.6827   0.7756   0.2883
 H      0.6109   0.7239   0.3492
 H      0.6136   0.6514   0.3868
 H      0.5044   0.6586   0.3875
 H      0.6603   0.5878   0.2063
 H      0.6154   0.5625   0.1400
 H      0.6210   0.5513   0.4275
 H      0.6876   0.5982   0.4351
 H      0.6739   0.9279   0.0950
 H      0.7369   0.8709   0.1051
 H      0.5149   0.8313   0.0302
 H      0.6334   0.7680   0.0300
 H      0.5846   0.9941   0.0479
 H      0.5476   0.9689   0.1119
 H      0.5080   0.8244   0.2384
 H      0.5470   0.7869   0.1865
 H      0.6364   0.8498   0.4381
 H      0.6776   0.8740   0.3759
 H      0.7906   0.7788   0.3790
 H      0.7802   0.8308   0.3175
 H      0.5871   0.7570   0.4642
 H      0.6513   0.9029   0.2542
 H      0.7034   0.9286   0.1970
 H      0.8520   0.8982   0.3683
 H      0.8858   0.9304   0.3049
 H      0.5074   0.8021   0.3532
 H      0.5917   0.9556   0.4331
 H      0.5246   0.9947   0.4603
 H      0.6871   0.6680   0.5464
 H      0.6575   0.6613   0.6236
 H      0.9703   0.5902   0.7258
 H      0.8031   0.5043   0.5686
 H      0.8615   0.5177   0.5132
 H      0.7730   0.6001   0.9942
 H      0.7751   0.6635   0.9515
 H      0.9269   0.5524   0.9240
 H      0.7125   0.5216   0.7605
 H      0.6861   0.5771   0.8137
 H      0.8520   0.5243   0.7455
 H      0.9689   0.6095   0.8310
 H      0.9541   0.8669   0.5657
 H      0.7970   0.7702   0.5959
 H      0.7207   0.7570   0.6152
 H      0.8987   0.5811   0.5969
 H      0.9676   0.6245   0.6085
 H      0.8748   0.6897   0.5882
 H      0.8885   0.7631   0.5474
 H      0.8621   0.8244   0.7257
 H      0.7906   0.8078   0.7016
 H      0.8805   0.6996   0.8793
 H      0.8626   0.7275   0.9506
 H      0.9903   0.9059   0.6579
 H      0.9387   0.9617   0.6754
 H      0.9133   0.9716   0.9093
 H      0.8220   0.9527   0.7329
 H      0.9550   0.8541   0.8370
 H      0.5573   0.6737   0.6565
 H      0.5588   0.7296   0.5968
 H      0.5492   0.5932   0.7470
 H      0.9366   0.7452   0.7716
 H      0.9233   0.7024   0.7052
 H      0.7992   0.5925   0.7879
 H      0.8628   0.6433   0.7809
 H      0.6234   0.8005   0.7474
 H      0.6827   0.7756   0.7883
 H      0.6109   0.7239   0.8492
 H      0.6136   0.6514   0.8868
 H      0.5044   0.6586   0.8875
 H      0.6603   0.5878   0.7063
 H      0.6154   0.5625   0.6400
 H      0.6210   0.5513   0.9275
 H      0.6876   0.5982   0.9351
 H      0.6739   0.9279   0.5950
 H      0.7369   0.8709   0.6051
 H      0.5149   0.8313   0.5302
 H      0.6334   0.7680   0.5300
 H      0.5846   0.9941   0.5479
 H      0.5476   0.9689   0.6119
 H      0.5080   0.8244   0.7384
 H      0.5470   0.7869   0.6865
 H      0.6364   0.8498   0.9381
 H      0.6776   0.8740   0.8759
 H      0.7906   0.7788   0.8790
 H      0.7802   0.8308   0.8175
 H      0.5871   0.7570   0.9642
 H      0.6513   0.9029   0.7542
 H      0.7034   0.9286   0.6970
 H      0.8520   0.8982   0.8683
 H      0.8858   0.9304   0.8049
 H      0.5074   0.8021   0.8532
 H      0.5917   0.9556   0.9331
 H      0.5246   0.9947   0.9603
EOF
$ECHO "  running the calculation with 256 H2O molecules...\c"
if test "0$1" -ge 256 ; then
    $FPMD_COMMAND < h2o-256.in > h2o-256.out
    check_failure $?
    $ECHO " done"
else
    $ECHO " skipped" # too big, don't run
fi

# molecular dynamics calculation
cat > h2o-384.in << EOF
 &control
    title = ' Water 384 molecules ',
    calculation = 'cp',
    restart_mode = 'from_scratch', ! 'restart',
    ndr = 50,
    ndw = -1,
    nstep  = 10,
    iprint = 10,
    isave  = 100,
    tstress = .TRUE.,
    tprnfor = .TRUE.,
    dt    = 5.0d0,
    etot_conv_thr = 1.d-8,
    prefix = 'h2o',
    pseudo_dir='$PSEUDO_DIR/',
    outdir='$TMP_DIR/',
 /
 &system
    ibrav = 14,
    celldm(1) = 37.30,
    celldm(2) = 1.0,
    celldm(3) = 1.5,
    celldm(4) = 0.0,
    celldm(5) = 0.0,
    celldm(6) = 0.0,
    nat = 1152,
    ntyp = 2,
    nbnd = 1536,
    ecutwfc = 70.0,
    ecfixed = 68.0,
    qcutz = 68.0,
    q2sigma = 8.0,
    input_dft = 'BLYP',
 /
 &electrons
    emass = 400.d0,
    emass_cutoff = 2.5d0,
    orthogonalization = 'ortho',
    ortho_eps = 5.d-8,
    ortho_max = 25,
    electron_dynamics = 'sd',
    electron_velocities = 'zero',
    electron_temperature = 'not_controlled',
 /
 &ions
    ion_dynamics = 'none',
    ion_radius(1) = 0.8d0,
    ion_radius(2) = 0.5d0,
!    ion_velocities = 'zero',
    ion_temperature = 'not_controlled'
 /
 &cell
    cell_dynamics = 'none',
    cell_velocities = 'zero',
    press = 0.0d0,
    wmass = 70000.0d0
 /
ATOMIC_SPECIES
 O  16.0d0   O.blyp-mt.UPF
 H  1.0079d0 H.blyp-vbc.UPF
ATOMIC_POSITIONS (crystal)
 O      0.1671   0.1929   0.0567
 O      0.3341   0.0386   0.0332
 O      0.2447   0.1376   0.3221
 O      0.4187   0.0083   0.2962
 O      0.2082   0.0703   0.1791
 O      0.4600   0.1373   0.2493
 O      0.4649   0.3379   0.0182
 O      0.2599   0.2887   0.0823
 O      0.4227   0.1154   0.0844
 O      0.3540   0.2256   0.0367
 O      0.3149   0.3370   0.1566
 O      0.3444   0.2214   0.2700
 O      0.4637   0.4430   0.0916
 O      0.3630   0.4786   0.1505
 O      0.4769   0.3149   0.2101
 O      0.0317   0.2099   0.0888
 O      0.0044   0.0704   0.1691
 O      0.4021   0.2188   0.1647
 O      0.3491   0.0946   0.1944
 O      0.1454   0.2599   0.1745
 O      0.0917   0.1986   0.2603
 O      0.1225   0.1012   0.1158
 O      0.1531   0.0787   0.2665
 O      0.2233   0.4194   0.0720
 O      0.0965   0.2869   0.0016
 O      0.0940   0.4833   0.0633
 O      0.0438   0.3333   0.1362
 O      0.1318   0.3738   0.2626
 O      0.2601   0.3165   0.2405
 O      0.1857   0.4381   0.1633
 O      0.3957   0.4145   0.2351
 O      0.0718   0.4950   0.3099
 O      0.1671   0.1929   0.3900
 O      0.3341   0.0386   0.3665
 O      0.2447   0.1376   0.6554
 O      0.4187   0.0083   0.6295
 O      0.2082   0.0703   0.5124
 O      0.4600   0.1373   0.5826
 O      0.4649   0.3379   0.3515
 O      0.2599   0.2887   0.4156
 O      0.4227   0.1154   0.4177
 O      0.3540   0.2256   0.3700
 O      0.3149   0.3370   0.4899
 O      0.3444   0.2214   0.6033
 O      0.4637   0.4430   0.4249
 O      0.3630   0.4786   0.4838
 O      0.4769   0.3149   0.5434
 O      0.0317   0.2099   0.4221
 O      0.0044   0.0704   0.5024
 O      0.4021   0.2188   0.4980
 O      0.3491   0.0946   0.5277
 O      0.1454   0.2599   0.5078
 O      0.0917   0.1986   0.5936
 O      0.1225   0.1012   0.4491
 O      0.1531   0.0787   0.5998
 O      0.2233   0.4194   0.4053
 O      0.0965   0.2869   0.3349
 O      0.0940   0.4833   0.3966
 O      0.0438   0.3333   0.4695
 O      0.1318   0.3738   0.5959
 O      0.2601   0.3165   0.5738
 O      0.1857   0.4381   0.4966
 O      0.3957   0.4145   0.5684
 O      0.0718   0.4950   0.6432
 O      0.1671   0.1929   0.7234
 O      0.3341   0.0386   0.6999
 O      0.2447   0.1376   0.9888
 O      0.4187   0.0083   0.9629
 O      0.2082   0.0703   0.8458
 O      0.4600   0.1373   0.9160
 O      0.4649   0.3379   0.6849
 O      0.2599   0.2887   0.7490
 O      0.4227   0.1154   0.7511
 O      0.3540   0.2256   0.7034
 O      0.3149   0.3370   0.8233
 O      0.3444   0.2214   0.9367
 O      0.4637   0.4430   0.7583
 O      0.3630   0.4786   0.8172
 O      0.4769   0.3149   0.8768
 O      0.0317   0.2099   0.7555
 O      0.0044   0.0704   0.8358
 O      0.4021   0.2188   0.8314
 O      0.3491   0.0946   0.8611
 O      0.1454   0.2599   0.8412
 O      0.0917   0.1986   0.9270
 O      0.1225   0.1012   0.7825
 O      0.1531   0.0787   0.9332
 O      0.2233   0.4194   0.7387
 O      0.0965   0.2869   0.6683
 O      0.0940   0.4833   0.7300
 O      0.0438   0.3333   0.8029
 O      0.1318   0.3738   0.9293
 O      0.2601   0.3165   0.9072
 O      0.1857   0.4381   0.8300
 O      0.3957   0.4145   0.9018
 O      0.0718   0.4950   0.9766
 O      0.1671   0.6929   0.0567
 O      0.3341   0.5386   0.0332
 O      0.2447   0.6376   0.3221
 O      0.4187   0.5083   0.2962
 O      0.2082   0.5703   0.1791
 O      0.4600   0.6373   0.2493
 O      0.4649   0.8379   0.0182
 O      0.2599   0.7887   0.0823
 O      0.4227   0.6154   0.0844
 O      0.3540   0.7256   0.0367
 O      0.3149   0.8370   0.1566
 O      0.3444   0.7214   0.2700
 O      0.4637   0.9430   0.0916
 O      0.3630   0.9786   0.1505
 O      0.4769   0.8149   0.2101
 O      0.0317   0.7099   0.0888
 O      0.0044   0.5704   0.1691
 O      0.4021   0.7188   0.1647
 O      0.3491   0.5946   0.1944
 O      0.1454   0.7599   0.1745
 O      0.0917   0.6986   0.2603
 O      0.1225   0.6012   0.1158
 O      0.1531   0.5787   0.2665
 O      0.2233   0.9194   0.0720
 O      0.0965   0.7869   0.0016
 O      0.0940   0.9833   0.0633
 O      0.0438   0.8333   0.1362
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 H      0.3220   0.4527   0.8220
 H      0.4550   0.3541   0.8913
 H      0.0573   0.1737   0.7710
 H      0.0588   0.2296   0.7312
 H      0.0492   0.0932   0.8314
 H      0.4366   0.2452   0.8478
 H      0.4233   0.2024   0.8035
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 H      0.3628   0.1433   0.8540
 H      0.1234   0.3005   0.8316
 H      0.1827   0.2756   0.8589
 H      0.1109   0.2239   0.8995
 H      0.1136   0.1514   0.9246
 H      0.0044   0.1586   0.9250
 H      0.1603   0.0878   0.8042
 H      0.1154   0.0625   0.7600
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 H      0.1876   0.0982   0.9568
 H      0.1739   0.4279   0.7301
 H      0.2369   0.3709   0.7368
 H      0.0149   0.3313   0.6869
 H      0.1334   0.2680   0.6867
 H      0.0846   0.4941   0.6986
 H      0.0476   0.4689   0.7413
 H      0.0080   0.3244   0.8256
 H      0.0470   0.2869   0.7910
 H      0.1364   0.3498   0.9588
 H      0.1776   0.3740   0.9173
 H      0.2906   0.2788   0.9193
 H      0.2802   0.3308   0.8783
 H      0.0871   0.2570   0.9762
 H      0.1513   0.4029   0.8362
 H      0.2034   0.4286   0.7980
 H      0.3520   0.3982   0.9122
 H      0.3858   0.4304   0.8699
 H      0.0074   0.3021   0.9022
 H      0.0917   0.4556   0.9554
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 H      0.1871   0.6680   0.0310
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 H      0.3031   0.5043   0.0457
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 H      0.4269   0.5524   0.2827
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 H      0.1109   0.7239   0.2328
 H      0.1136   0.6514   0.2579
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 H      0.1109   0.7239   0.8995
 H      0.1136   0.6514   0.9246
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 H      0.8628   0.1433   0.1873
 H      0.6234   0.3005   0.1649
 H      0.6827   0.2756   0.1922
 H      0.6109   0.2239   0.2328
 H      0.6136   0.1514   0.2579
 H      0.5044   0.1586   0.2583
 H      0.6603   0.0878   0.1375
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 H      0.6210   0.0513   0.2850
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 H      0.5476   0.4689   0.0746
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 H      0.6364   0.3498   0.2921
 H      0.6776   0.3740   0.2506
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 H      0.7802   0.3308   0.2116
 H      0.5871   0.2570   0.3095
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 H      0.8520   0.3982   0.2455
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 H      0.5074   0.3021   0.2355
 H      0.5917   0.4556   0.2887
 H      0.5246   0.4947   0.3069
 H      0.6871   0.1680   0.3643
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 H      0.8031   0.0043   0.3790
 H      0.8615   0.0177   0.3421
 H      0.7730   0.1001   0.6628
 H      0.7751   0.1635   0.6343
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 H      0.9366   0.2452   0.5144
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 H      0.7992   0.0925   0.5252
 H      0.8628   0.1433   0.5206
 H      0.6234   0.3005   0.4982
 H      0.6827   0.2756   0.5255
 H      0.6109   0.2239   0.5661
 H      0.6136   0.1514   0.5912
 H      0.5044   0.1586   0.5916
 H      0.6603   0.0878   0.4708
 H      0.6154   0.0625   0.4266
 H      0.6210   0.0513   0.6183
 H      0.6876   0.0982   0.6234
 H      0.6739   0.4279   0.3967
 H      0.7369   0.3709   0.4034
 H      0.5149   0.3313   0.3535
 H      0.6334   0.2680   0.3533
 H      0.5846   0.4941   0.3652
 H      0.5476   0.4689   0.4079
 H      0.5080   0.3244   0.4922
 H      0.5470   0.2869   0.4576
 H      0.6364   0.3498   0.6254
 H      0.6776   0.3740   0.5839
 H      0.7906   0.2788   0.5859
 H      0.7802   0.3308   0.5449
 H      0.5871   0.2570   0.6428
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 H      0.7034   0.4286   0.4646
 H      0.8520   0.3982   0.5788
 H      0.8858   0.4304   0.5365
 H      0.5074   0.3021   0.5688
 H      0.5917   0.4556   0.6220
 H      0.5246   0.4947   0.6402
 H      0.6871   0.1680   0.6977
 H      0.6575   0.1613   0.7491
 H      0.9703   0.0902   0.8172
 H      0.8031   0.0043   0.7124
 H      0.8615   0.0177   0.6755
 H      0.7730   0.1001   0.9962
 H      0.7751   0.1635   0.9677
 H      0.9269   0.0524   0.9494
 H      0.7125   0.0216   0.8404
 H      0.6861   0.0771   0.8759
 H      0.8520   0.0243   0.8303
 H      0.9689   0.1095   0.8874
 H      0.9541   0.3669   0.7105
 H      0.7970   0.2702   0.7307
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 H      0.8987   0.0811   0.7313
 H      0.9676   0.1245   0.7390
 H      0.8748   0.1897   0.7255
 H      0.8885   0.2631   0.6983
 H      0.8621   0.3244   0.8172
 H      0.7906   0.3078   0.8011
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 H      0.8626   0.2275   0.9671
 H      0.9903   0.4059   0.7720
 H      0.9387   0.4617   0.7836
 H      0.9133   0.4716   0.9395
 H      0.8220   0.4527   0.8220
 H      0.9550   0.3541   0.8913
 H      0.5573   0.1737   0.7710
 H      0.5588   0.2296   0.7312
 H      0.5492   0.0932   0.8314
 H      0.9366   0.2452   0.8478
 H      0.9233   0.2024   0.8035
 H      0.7992   0.0925   0.8586
 H      0.8628   0.1433   0.8540
 H      0.6234   0.3005   0.8316
 H      0.6827   0.2756   0.8589
 H      0.6109   0.2239   0.8995
 H      0.6136   0.1514   0.9246
 H      0.5044   0.1586   0.9250
 H      0.6603   0.0878   0.8042
 H      0.6154   0.0625   0.7600
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 H      0.6739   0.4279   0.7301
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 H      0.5074   0.3021   0.9022
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 H      0.6871   0.6680   0.0310
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 H      0.7751   0.6635   0.3010
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 H      0.8987   0.5811   0.0646
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 H      0.8885   0.7631   0.0316
 H      0.8621   0.8244   0.1505
 H      0.7906   0.8078   0.1344
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 H      0.8626   0.7275   0.3004
 H      0.9903   0.9059   0.1053
 H      0.9387   0.9617   0.1169
 H      0.9133   0.9716   0.2728
 H      0.8220   0.9527   0.1553
 H      0.9550   0.8541   0.2246
 H      0.5573   0.6737   0.1043
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 H      0.5492   0.5932   0.1647
 H      0.9366   0.7452   0.1811
 H      0.9233   0.7024   0.1368
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 H      0.8628   0.6433   0.1873
 H      0.6234   0.8005   0.1649
 H      0.6827   0.7756   0.1922
 H      0.6109   0.7239   0.2328
 H      0.6136   0.6514   0.2579
 H      0.5044   0.6586   0.2583
 H      0.6603   0.5878   0.1375
 H      0.6154   0.5625   0.0933
 H      0.6210   0.5513   0.2850
 H      0.6876   0.5982   0.2901
 H      0.6739   0.9279   0.0634
 H      0.7369   0.8709   0.0701
 H      0.5149   0.8313   0.0202
 H      0.6334   0.7680   0.0200
 H      0.5846   0.9941   0.0319
 H      0.5476   0.9689   0.0746
 H      0.5080   0.8244   0.1589
 H      0.5470   0.7869   0.1243
 H      0.6364   0.8498   0.2921
 H      0.6776   0.8740   0.2506
 H      0.7906   0.7788   0.2526
 H      0.7802   0.8308   0.2116
 H      0.5871   0.7570   0.3095
 H      0.6513   0.9029   0.1695
 H      0.7034   0.9286   0.1313
 H      0.8520   0.8982   0.2455
 H      0.8858   0.9304   0.2032
 H      0.5074   0.8021   0.2355
 H      0.5917   0.9556   0.2887
 H      0.5246   0.9947   0.3069
 H      0.6871   0.6680   0.3643
 H      0.6575   0.6613   0.4157
 H      0.9703   0.5902   0.4838
 H      0.8031   0.5043   0.3790
 H      0.8615   0.5177   0.3421
 H      0.7730   0.6001   0.6628
 H      0.7751   0.6635   0.6343
 H      0.9269   0.5524   0.6160
 H      0.7125   0.5216   0.5070
 H      0.6861   0.5771   0.5425
 H      0.8520   0.5243   0.4969
 H      0.9689   0.6095   0.5540
 H      0.9541   0.8669   0.3771
 H      0.7970   0.7702   0.3973
 H      0.7207   0.7570   0.4101
 H      0.8987   0.5811   0.3979
 H      0.9676   0.6245   0.4056
 H      0.8748   0.6897   0.3921
 H      0.8885   0.7631   0.3649
 H      0.8621   0.8244   0.4838
 H      0.7906   0.8078   0.4677
 H      0.8805   0.6996   0.5862
 H      0.8626   0.7275   0.6337
 H      0.9903   0.9059   0.4386
 H      0.9387   0.9617   0.4502
 H      0.9133   0.9716   0.6061
 H      0.8220   0.9527   0.4886
 H      0.9550   0.8541   0.5579
 H      0.5573   0.6737   0.4376
 H      0.5588   0.7296   0.3978
 H      0.5492   0.5932   0.4980
 H      0.9366   0.7452   0.5144
 H      0.9233   0.7024   0.4701
 H      0.7992   0.5925   0.5252
 H      0.8628   0.6433   0.5206
 H      0.6234   0.8005   0.4982
 H      0.6827   0.7756   0.5255
 H      0.6109   0.7239   0.5661
 H      0.6136   0.6514   0.5912
 H      0.5044   0.6586   0.5916
 H      0.6603   0.5878   0.4708
 H      0.6154   0.5625   0.4266
 H      0.6210   0.5513   0.6183
 H      0.6876   0.5982   0.6234
 H      0.6739   0.9279   0.3967
 H      0.7369   0.8709   0.4034
 H      0.5149   0.8313   0.3535
 H      0.6334   0.7680   0.3533
 H      0.5846   0.9941   0.3652
 H      0.5476   0.9689   0.4079
 H      0.5080   0.8244   0.4922
 H      0.5470   0.7869   0.4576
 H      0.6364   0.8498   0.6254
 H      0.6776   0.8740   0.5839
 H      0.7906   0.7788   0.5859
 H      0.7802   0.8308   0.5449
 H      0.5871   0.7570   0.6428
 H      0.6513   0.9029   0.5028
 H      0.7034   0.9286   0.4646
 H      0.8520   0.8982   0.5788
 H      0.8858   0.9304   0.5365
 H      0.5074   0.8021   0.5688
 H      0.5917   0.9556   0.6220
 H      0.5246   0.9947   0.6402
 H      0.6871   0.6680   0.6977
 H      0.6575   0.6613   0.7491
 H      0.9703   0.5902   0.8172
 H      0.8031   0.5043   0.7124
 H      0.8615   0.5177   0.6755
 H      0.7730   0.6001   0.9962
 H      0.7751   0.6635   0.9677
 H      0.9269   0.5524   0.9494
 H      0.7125   0.5216   0.8404
 H      0.6861   0.5771   0.8759
 H      0.8520   0.5243   0.8303
 H      0.9689   0.6095   0.8874
 H      0.9541   0.8669   0.7105
 H      0.7970   0.7702   0.7307
 H      0.7207   0.7570   0.7435
 H      0.8987   0.5811   0.7313
 H      0.9676   0.6245   0.7390
 H      0.8748   0.6897   0.7255
 H      0.8885   0.7631   0.6983
 H      0.8621   0.8244   0.8172
 H      0.7906   0.8078   0.8011
 H      0.8805   0.6996   0.9196
 H      0.8626   0.7275   0.9671
 H      0.9903   0.9059   0.7720
 H      0.9387   0.9617   0.7836
 H      0.9133   0.9716   0.9395
 H      0.8220   0.9527   0.8220
 H      0.9550   0.8541   0.8913
 H      0.5573   0.6737   0.7710
 H      0.5588   0.7296   0.7312
 H      0.5492   0.5932   0.8314
 H      0.9366   0.7452   0.8478
 H      0.9233   0.7024   0.8035
 H      0.7992   0.5925   0.8586
 H      0.8628   0.6433   0.8540
 H      0.6234   0.8005   0.8316
 H      0.6827   0.7756   0.8589
 H      0.6109   0.7239   0.8995
 H      0.6136   0.6514   0.9246
 H      0.5044   0.6586   0.9250
 H      0.6603   0.5878   0.8042
 H      0.6154   0.5625   0.7600
 H      0.6210   0.5513   0.9517
 H      0.6876   0.5982   0.9568
 H      0.6739   0.9279   0.7301
 H      0.7369   0.8709   0.7368
 H      0.5149   0.8313   0.6869
 H      0.6334   0.7680   0.6867
 H      0.5846   0.9941   0.6986
 H      0.5476   0.9689   0.7413
 H      0.5080   0.8244   0.8256
 H      0.5470   0.7869   0.7910
 H      0.6364   0.8498   0.9588
 H      0.6776   0.8740   0.9173
 H      0.7906   0.7788   0.9193
 H      0.7802   0.8308   0.8783
 H      0.5871   0.7570   0.9762
 H      0.6513   0.9029   0.8362
 H      0.7034   0.9286   0.7980
 H      0.8520   0.8982   0.9122
 H      0.8858   0.9304   0.8699
 H      0.5074   0.8021   0.9022
 H      0.5917   0.9556   0.9554
 H      0.5246   0.9947   0.9736
EOF
$ECHO "  running the calculation with 384 H2O molecules...\c"
if test "0$1" -ge 384 ; then
    $FPMD_COMMAND < h2o-384.in > h2o-384.out
    check_failure $?
    $ECHO " done"
else
    $ECHO " skipped" # too big, don't run
fi

# molecular dynamics calculation
cat > h2o-512.in << EOF
 &control
    title = ' Water 512 molecules ',
    calculation = 'cp',
    restart_mode = 'from_scratch', ! 'restart',
    ndr = 50,
    ndw = -1,
    nstep  = 10,
    iprint = 10,
    isave  = 100,
    tstress = .TRUE.,
    tprnfor = .TRUE.,
    dt    = 5.0d0,
    etot_conv_thr = 1.d-8,
    prefix = 'h2o',
    pseudo_dir='$PSEUDO_DIR/',
    outdir='$TMP_DIR/',
 /
 &system
    ibrav = 14,
    celldm(1) = 37.30,
    celldm(2) = 1.0,
    celldm(3) = 2.0,
    celldm(4) = 0.0,
    celldm(5) = 0.0,
    celldm(6) = 0.0,
    nat = 1536,
    ntyp = 2,
    nbnd = 2048,
    ecutwfc = 70.0,
    ecfixed = 68.0,
    qcutz = 68.0,
    q2sigma = 8.0,
    input_dft = 'BLYP',
 /
 &electrons
    emass = 400.d0,
    emass_cutoff = 2.5d0,
    orthogonalization = 'ortho',
    ortho_eps = 5.d-8,
    ortho_max = 25,
    electron_dynamics = 'sd',
    electron_velocities = 'zero',
    electron_temperature = 'not_controlled',
 /
 &ions
    ion_dynamics = 'none',
    ion_radius(1) = 0.8d0,
    ion_radius(2) = 0.5d0,
!    ion_velocities = 'zero',
    ion_temperature = 'not_controlled'
 /
 &cell
    cell_dynamics = 'none',
    cell_velocities = 'zero',
    press = 0.0d0,
    wmass = 70000.0d0
 /
ATOMIC_SPECIES
 O  16.0d0   O.blyp-mt.UPF
 H  1.0079d0 H.blyp-vbc.UPF
ATOMIC_POSITIONS (crystal)
 O      0.1671   0.1929   0.0425
 O      0.3341   0.0386   0.0249
 O      0.2447   0.1376   0.2416
 O      0.4187   0.0083   0.2221
 O      0.2082   0.0703   0.1343
 O      0.4600   0.1373   0.1870
 O      0.4649   0.3379   0.0137
 O      0.2599   0.2887   0.0617
 O      0.4227   0.1154   0.0633
 O      0.3540   0.2256   0.0276
 O      0.3149   0.3370   0.1174
 O      0.3444   0.2214   0.2025
 O      0.4637   0.4430   0.0687
 O      0.3630   0.4786   0.1129
 O      0.4769   0.3149   0.1576
 O      0.0317   0.2099   0.0666
 O      0.0044   0.0704   0.1268
 O      0.4021   0.2188   0.1235
 O      0.3491   0.0946   0.1458
 O      0.1454   0.2599   0.1308
 O      0.0917   0.1986   0.1952
 O      0.1225   0.1012   0.0868
 O      0.1531   0.0787   0.1999
 O      0.2233   0.4194   0.0540
 O      0.0965   0.2869   0.0012
 O      0.0940   0.4833   0.0475
 O      0.0438   0.3333   0.1021
 O      0.1318   0.3738   0.1970
 O      0.2601   0.3165   0.1804
 O      0.1857   0.4381   0.1225
 O      0.3957   0.4145   0.1764
 O      0.0718   0.4950   0.2324
 O      0.1671   0.1929   0.2925
 O      0.3341   0.0386   0.2749
 O      0.2447   0.1376   0.4916
 O      0.4187   0.0083   0.4721
 O      0.2082   0.0703   0.3843
 O      0.4600   0.1373   0.4370
 O      0.4649   0.3379   0.2637
 O      0.2599   0.2887   0.3117
 O      0.4227   0.1154   0.3133
 O      0.3540   0.2256   0.2776
 O      0.3149   0.3370   0.3674
 O      0.3444   0.2214   0.4525
 O      0.4637   0.4430   0.3187
 O      0.3630   0.4786   0.3629
 O      0.4769   0.3149   0.4076
 O      0.0317   0.2099   0.3166
 O      0.0044   0.0704   0.3768
 O      0.4021   0.2188   0.3735
 O      0.3491   0.0946   0.3958
 O      0.1454   0.2599   0.3808
 O      0.0917   0.1986   0.4452
 O      0.1225   0.1012   0.3368
 O      0.1531   0.0787   0.4499
 O      0.2233   0.4194   0.3040
 O      0.0965   0.2869   0.2512
 O      0.0940   0.4833   0.2975
 O      0.0438   0.3333   0.3521
 O      0.1318   0.3738   0.4470
 O      0.2601   0.3165   0.4304
 O      0.1857   0.4381   0.3725
 O      0.3957   0.4145   0.4264
 O      0.0718   0.4950   0.4824
 O      0.1671   0.1929   0.5425
 O      0.3341   0.0386   0.5249
 O      0.2447   0.1376   0.7416
 O      0.4187   0.0083   0.7221
 O      0.2082   0.0703   0.6343
 O      0.4600   0.1373   0.6870
 O      0.4649   0.3379   0.5137
 O      0.2599   0.2887   0.5617
 O      0.4227   0.1154   0.5633
 O      0.3540   0.2256   0.5276
 O      0.3149   0.3370   0.6174
 O      0.3444   0.2214   0.7025
 O      0.4637   0.4430   0.5687
 O      0.3630   0.4786   0.6129
 O      0.4769   0.3149   0.6576
 O      0.0317   0.2099   0.5666
 O      0.0044   0.0704   0.6268
 O      0.4021   0.2188   0.6235
 O      0.3491   0.0946   0.6458
 O      0.1454   0.2599   0.6308
 O      0.0917   0.1986   0.6952
 O      0.1225   0.1012   0.5868
 O      0.1531   0.0787   0.6999
 O      0.2233   0.4194   0.5540
 O      0.0965   0.2869   0.5012
 O      0.0940   0.4833   0.5475
 O      0.0438   0.3333   0.6021
 O      0.1318   0.3738   0.6970
 O      0.2601   0.3165   0.6804
 O      0.1857   0.4381   0.6225
 O      0.3957   0.4145   0.6764
 O      0.0718   0.4950   0.7324
 O      0.1671   0.1929   0.7925
 O      0.3341   0.0386   0.7749
 O      0.2447   0.1376   0.9916
 O      0.4187   0.0083   0.9721
 O      0.2082   0.0703   0.8843
 O      0.4600   0.1373   0.9370
 O      0.4649   0.3379   0.7637
 O      0.2599   0.2887   0.8117
 O      0.4227   0.1154   0.8133
 O      0.3540   0.2256   0.7776
 O      0.3149   0.3370   0.8674
 O      0.3444   0.2214   0.9525
 O      0.4637   0.4430   0.8187
 O      0.3630   0.4786   0.8629
 O      0.4769   0.3149   0.9076
 O      0.0317   0.2099   0.8166
 O      0.0044   0.0704   0.8768
 O      0.4021   0.2188   0.8735
 O      0.3491   0.0946   0.8958
 O      0.1454   0.2599   0.8808
 O      0.0917   0.1986   0.9452
 O      0.1225   0.1012   0.8368
 O      0.1531   0.0787   0.9499
 O      0.2233   0.4194   0.8040
 O      0.0965   0.2869   0.7512
 O      0.0940   0.4833   0.7975
 O      0.0438   0.3333   0.8521
 O      0.1318   0.3738   0.9470
 O      0.2601   0.3165   0.9304
 O      0.1857   0.4381   0.8725
 O      0.3957   0.4145   0.9264
 O      0.0718   0.4950   0.9824
 O      0.1671   0.6929   0.0425
 O      0.3341   0.5386   0.0249
 O      0.2447   0.6376   0.2416
 O      0.4187   0.5083   0.2221
 O      0.2082   0.5703   0.1343
 O      0.4600   0.6373   0.1870
 O      0.4649   0.8379   0.0137
 O      0.2599   0.7887   0.0617
 O      0.4227   0.6154   0.0633
 O      0.3540   0.7256   0.0276
 O      0.3149   0.8370   0.1174
 O      0.3444   0.7214   0.2025
 O      0.4637   0.9430   0.0687
 O      0.3630   0.9786   0.1129
 O      0.4769   0.8149   0.1576
 O      0.0317   0.7099   0.0666
 O      0.0044   0.5704   0.1268
 O      0.4021   0.7188   0.1235
 O      0.3491   0.5946   0.1458
 O      0.1454   0.7599   0.1308
 O      0.0917   0.6986   0.1952
 O      0.1225   0.6012   0.0868
 O      0.1531   0.5787   0.1999
 O      0.2233   0.9194   0.0540
 O      0.0965   0.7869   0.0012
 O      0.0940   0.9833   0.0475
 O      0.0438   0.8333   0.1021
 O      0.1318   0.8738   0.1970
 O      0.2601   0.8165   0.1804
 O      0.1857   0.9381   0.1225
 O      0.3957   0.9145   0.1764
 O      0.0718   0.9950   0.2324
 O      0.1671   0.6929   0.2925
 O      0.3341   0.5386   0.2749
 O      0.2447   0.6376   0.4916
 O      0.4187   0.5083   0.4721
 O      0.2082   0.5703   0.3843
 O      0.4600   0.6373   0.4370
 O      0.4649   0.8379   0.2637
 O      0.2599   0.7887   0.3117
 O      0.4227   0.6154   0.3133
 O      0.3540   0.7256   0.2776
 O      0.3149   0.8370   0.3674
 O      0.3444   0.7214   0.4525
 O      0.4637   0.9430   0.3187
 O      0.3630   0.9786   0.3629
 O      0.4769   0.8149   0.4076
 O      0.0317   0.7099   0.3166
 O      0.0044   0.5704   0.3768
 O      0.4021   0.7188   0.3735
 O      0.3491   0.5946   0.3958
 O      0.1454   0.7599   0.3808
 O      0.0917   0.6986   0.4452
 O      0.1225   0.6012   0.3368
 O      0.1531   0.5787   0.4499
 O      0.2233   0.9194   0.3040
 O      0.0965   0.7869   0.2512
 O      0.0940   0.9833   0.2975
 O      0.0438   0.8333   0.3521
 O      0.1318   0.8738   0.4470
 O      0.2601   0.8165   0.4304
 O      0.1857   0.9381   0.3725
 O      0.3957   0.9145   0.4264
 O      0.0718   0.9950   0.4824
 O      0.1671   0.6929   0.5425
 O      0.3341   0.5386   0.5249
 O      0.2447   0.6376   0.7416
 O      0.4187   0.5083   0.7221
 O      0.2082   0.5703   0.6343
 O      0.4600   0.6373   0.6870
 O      0.4649   0.8379   0.5137
 O      0.2599   0.7887   0.5617
 O      0.4227   0.6154   0.5633
 O      0.3540   0.7256   0.5276
 O      0.3149   0.8370   0.6174
 O      0.3444   0.7214   0.7025
 O      0.4637   0.9430   0.5687
 O      0.3630   0.9786   0.6129
 O      0.4769   0.8149   0.6576
 O      0.0317   0.7099   0.5666
 O      0.0044   0.5704   0.6268
 O      0.4021   0.7188   0.6235
 O      0.3491   0.5946   0.6458
 O      0.1454   0.7599   0.6308
 O      0.0917   0.6986   0.6952
 O      0.1225   0.6012   0.5868
 O      0.1531   0.5787   0.6999
 O      0.2233   0.9194   0.5540
 O      0.0965   0.7869   0.5012
 O      0.0940   0.9833   0.5475
 O      0.0438   0.8333   0.6021
 O      0.1318   0.8738   0.6970
 O      0.2601   0.8165   0.6804
 O      0.1857   0.9381   0.6225
 O      0.3957   0.9145   0.6764
 O      0.0718   0.9950   0.7324
 O      0.1671   0.6929   0.7925
 O      0.3341   0.5386   0.7749
 O      0.2447   0.6376   0.9916
 O      0.4187   0.5083   0.9721
 O      0.2082   0.5703   0.8843
 O      0.4600   0.6373   0.9370
 O      0.4649   0.8379   0.7637
 O      0.2599   0.7887   0.8117
 O      0.4227   0.6154   0.8133
 O      0.3540   0.7256   0.7776
 O      0.3149   0.8370   0.8674
 O      0.3444   0.7214   0.9525
 O      0.4637   0.9430   0.8187
 O      0.3630   0.9786   0.8629
 O      0.4769   0.8149   0.9076
 O      0.0317   0.7099   0.8166
 O      0.0044   0.5704   0.8768
 O      0.4021   0.7188   0.8735
 O      0.3491   0.5946   0.8958
 O      0.1454   0.7599   0.8808
 O      0.0917   0.6986   0.9452
 O      0.1225   0.6012   0.8368
 O      0.1531   0.5787   0.9499
 O      0.2233   0.9194   0.8040
 O      0.0965   0.7869   0.7512
 O      0.0940   0.9833   0.7975
 O      0.0438   0.8333   0.8521
 O      0.1318   0.8738   0.9470
 O      0.2601   0.8165   0.9304
 O      0.1857   0.9381   0.8725
 O      0.3957   0.9145   0.9264
 O      0.0718   0.9950   0.9824
 O      0.6671   0.1929   0.0425
 O      0.8341   0.0386   0.0249
 O      0.7447   0.1376   0.2416
 O      0.9187   0.0083   0.2221
 O      0.7082   0.0703   0.1343
 O      0.9600   0.1373   0.1870
 O      0.9649   0.3379   0.0137
 O      0.7599   0.2887   0.0617
 O      0.9227   0.1154   0.0633
 O      0.8540   0.2256   0.0276
 O      0.8149   0.3370   0.1174
 O      0.8444   0.2214   0.2025
 O      0.9637   0.4430   0.0687
 O      0.8630   0.4786   0.1129
 O      0.9769   0.3149   0.1576
 O      0.5317   0.2099   0.0666
 O      0.5044   0.0704   0.1268
 O      0.9021   0.2188   0.1235
 O      0.8491   0.0946   0.1458
 O      0.6454   0.2599   0.1308
 O      0.5917   0.1986   0.1952
 O      0.6225   0.1012   0.0868
 O      0.6531   0.0787   0.1999
 O      0.7233   0.4194   0.0540
 O      0.5965   0.2869   0.0012
 O      0.5940   0.4833   0.0475
 O      0.5438   0.3333   0.1021
 O      0.6318   0.3738   0.1970
 O      0.7601   0.3165   0.1804
 O      0.6857   0.4381   0.1225
 O      0.8957   0.4145   0.1764
 O      0.5718   0.4950   0.2324
 O      0.6671   0.1929   0.2925
 O      0.8341   0.0386   0.2749
 O      0.7447   0.1376   0.4916
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 H      0.2369   0.3709   0.5526
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 H      0.1334   0.2680   0.5150
 H      0.0846   0.4941   0.5239
 H      0.0476   0.4689   0.5559
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 H      0.1513   0.4029   0.6271
 H      0.2034   0.4286   0.5985
 H      0.3520   0.3982   0.6841
 H      0.3858   0.4304   0.6524
 H      0.0074   0.3021   0.6766
 H      0.0917   0.4556   0.7165
 H      0.0246   0.4947   0.7302
 H      0.1871   0.1680   0.7732
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 H      0.4703   0.0902   0.8629
 H      0.3031   0.0043   0.7843
 H      0.3615   0.0177   0.7566
 H      0.2730   0.1001   0.9971
 H      0.2751   0.1635   0.9757
 H      0.4269   0.0524   0.9620
 H      0.2125   0.0216   0.8803
 H      0.1861   0.0771   0.9069
 H      0.3520   0.0243   0.8727
 H      0.4689   0.1095   0.9155
 H      0.4541   0.3669   0.7828
 H      0.2970   0.2702   0.7980
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 H      0.3626   0.2275   0.9753
 H      0.4903   0.4059   0.8290
 H      0.4387   0.4617   0.8377
 H      0.4133   0.4716   0.9546
 H      0.3220   0.4527   0.8664
 H      0.4550   0.3541   0.9185
 H      0.0573   0.1737   0.8282
 H      0.0588   0.2296   0.7984
 H      0.0492   0.0932   0.8735
 H      0.4366   0.2452   0.8858
 H      0.4233   0.2024   0.8526
 H      0.2992   0.0925   0.8939
 H      0.3628   0.1433   0.8905
 H      0.1234   0.3005   0.8737
 H      0.1827   0.2756   0.8942
 H      0.1109   0.2239   0.9246
 H      0.1136   0.1514   0.9434
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 H      0.1603   0.0878   0.8532
 H      0.1154   0.0625   0.8200
 H      0.1210   0.0513   0.9637
 H      0.1876   0.0982   0.9676
 H      0.1739   0.4279   0.7975
 H      0.2369   0.3709   0.8026
 H      0.0149   0.3313   0.7651
 H      0.1334   0.2680   0.7650
 H      0.0846   0.4941   0.7739
 H      0.0476   0.4689   0.8059
 H      0.0080   0.3244   0.8692
 H      0.0470   0.2869   0.8432
 H      0.1364   0.3498   0.9690
 H      0.1776   0.3740   0.9379
 H      0.2906   0.2788   0.9395
 H      0.2802   0.3308   0.9087
 H      0.0871   0.2570   0.9821
 H      0.1513   0.4029   0.8771
 H      0.2034   0.4286   0.8485
 H      0.3520   0.3982   0.9341
 H      0.3858   0.4304   0.9024
 H      0.0074   0.3021   0.9266
 H      0.0917   0.4556   0.9665
 H      0.0246   0.4947   0.9802
 H      0.1871   0.6680   0.0232
 H      0.1575   0.6613   0.0618
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 H      0.3031   0.5043   0.0343
 H      0.3615   0.5177   0.0066
 H      0.2730   0.6001   0.2471
 H      0.2751   0.6635   0.2257
 H      0.4269   0.5524   0.2120
 H      0.2125   0.5216   0.1303
 H      0.1861   0.5771   0.1569
 H      0.3520   0.5243   0.1227
 H      0.4689   0.6095   0.1655
 H      0.4541   0.8669   0.0328
 H      0.2970   0.7702   0.0480
 H      0.2207   0.7570   0.0576
 H      0.3987   0.5811   0.0485
 H      0.4676   0.6245   0.0542
 H      0.3748   0.6897   0.0441
 H      0.3885   0.7631   0.0237
 H      0.3621   0.8244   0.1129
 H      0.2906   0.8078   0.1008
 H      0.3805   0.6996   0.1897
 H      0.3626   0.7275   0.2253
 H      0.4903   0.9059   0.0790
 H      0.4387   0.9617   0.0877
 H      0.4133   0.9716   0.2046
 H      0.3220   0.9527   0.1164
 H      0.4550   0.8541   0.1685
 H      0.0573   0.6737   0.0782
 H      0.0588   0.7296   0.0484
 H      0.0492   0.5932   0.1235
 H      0.4366   0.7452   0.1358
 H      0.4233   0.7024   0.1026
 H      0.2992   0.5925   0.1439
 H      0.3628   0.6433   0.1405
 H      0.1234   0.8005   0.1237
 H      0.1827   0.7756   0.1442
 H      0.1109   0.7239   0.1746
 H      0.1136   0.6514   0.1934
 H      0.0044   0.6586   0.1937
 H      0.1603   0.5878   0.1032
 H      0.1154   0.5625   0.0700
 H      0.1210   0.5513   0.2137
 H      0.1876   0.5982   0.2176
 H      0.1739   0.9279   0.0475
 H      0.2369   0.8709   0.0526
 H      0.0149   0.8313   0.0151
 H      0.1334   0.7680   0.0150
 H      0.0846   0.9941   0.0239
 H      0.0476   0.9689   0.0559
 H      0.0080   0.8244   0.1192
 H      0.0470   0.7869   0.0932
 H      0.1364   0.8498   0.2190
 H      0.1776   0.8740   0.1879
 H      0.2906   0.7788   0.1895
 H      0.2802   0.8308   0.1587
 H      0.0871   0.7570   0.2321
 H      0.1513   0.9029   0.1271
 H      0.2034   0.9286   0.0985
 H      0.3520   0.8982   0.1841
 H      0.3858   0.9304   0.1524
 H      0.0074   0.8021   0.1766
 H      0.0917   0.9556   0.2165
 H      0.0246   0.9947   0.2302
 H      0.1871   0.6680   0.2732
 H      0.1575   0.6613   0.3118
 H      0.4703   0.5902   0.3629
 H      0.3031   0.5043   0.2843
 H      0.3615   0.5177   0.2566
 H      0.2730   0.6001   0.4971
 H      0.2751   0.6635   0.4757
 H      0.4269   0.5524   0.4620
 H      0.2125   0.5216   0.3803
 H      0.1861   0.5771   0.4069
 H      0.3520   0.5243   0.3727
 H      0.4689   0.6095   0.4155
 H      0.4541   0.8669   0.2828
 H      0.2970   0.7702   0.2980
 H      0.2207   0.7570   0.3076
 H      0.3987   0.5811   0.2985
 H      0.4676   0.6245   0.3042
 H      0.3748   0.6897   0.2941
 H      0.3885   0.7631   0.2737
 H      0.3621   0.8244   0.3629
 H      0.2906   0.8078   0.3508
 H      0.3805   0.6996   0.4397
 H      0.3626   0.7275   0.4753
 H      0.4903   0.9059   0.3290
 H      0.4387   0.9617   0.3377
 H      0.4133   0.9716   0.4546
 H      0.3220   0.9527   0.3664
 H      0.4550   0.8541   0.4185
 H      0.0573   0.6737   0.3282
 H      0.0588   0.7296   0.2984
 H      0.0492   0.5932   0.3735
 H      0.4366   0.7452   0.3858
 H      0.4233   0.7024   0.3526
 H      0.2992   0.5925   0.3939
 H      0.3628   0.6433   0.3905
 H      0.1234   0.8005   0.3737
 H      0.1827   0.7756   0.3942
 H      0.1109   0.7239   0.4246
 H      0.1136   0.6514   0.4434
 H      0.0044   0.6586   0.4437
 H      0.1603   0.5878   0.3532
 H      0.1154   0.5625   0.3200
 H      0.1210   0.5513   0.4637
 H      0.1876   0.5982   0.4676
 H      0.1739   0.9279   0.2975
 H      0.2369   0.8709   0.3026
 H      0.0149   0.8313   0.2651
 H      0.1334   0.7680   0.2650
 H      0.0846   0.9941   0.2739
 H      0.0476   0.9689   0.3059
 H      0.0080   0.8244   0.3692
 H      0.0470   0.7869   0.3432
 H      0.1364   0.8498   0.4690
 H      0.1776   0.8740   0.4379
 H      0.2906   0.7788   0.4395
 H      0.2802   0.8308   0.4087
 H      0.0871   0.7570   0.4821
 H      0.1513   0.9029   0.3771
 H      0.2034   0.9286   0.3485
 H      0.3520   0.8982   0.4341
 H      0.3858   0.9304   0.4024
 H      0.0074   0.8021   0.4266
 H      0.0917   0.9556   0.4665
 H      0.0246   0.9947   0.4802
 H      0.1871   0.6680   0.5232
 H      0.1575   0.6613   0.5618
 H      0.4703   0.5902   0.6129
 H      0.3031   0.5043   0.5343
 H      0.3615   0.5177   0.5066
 H      0.2730   0.6001   0.7471
 H      0.2751   0.6635   0.7257
 H      0.4269   0.5524   0.7120
 H      0.2125   0.5216   0.6303
 H      0.1861   0.5771   0.6569
 H      0.3520   0.5243   0.6227
 H      0.4689   0.6095   0.6655
 H      0.4541   0.8669   0.5328
 H      0.2970   0.7702   0.5480
 H      0.2207   0.7570   0.5576
 H      0.3987   0.5811   0.5485
 H      0.4676   0.6245   0.5542
 H      0.3748   0.6897   0.5441
 H      0.3885   0.7631   0.5237
 H      0.3621   0.8244   0.6129
 H      0.2906   0.8078   0.6008
 H      0.3805   0.6996   0.6897
 H      0.3626   0.7275   0.7253
 H      0.4903   0.9059   0.5790
 H      0.4387   0.9617   0.5877
 H      0.4133   0.9716   0.7046
 H      0.3220   0.9527   0.6164
 H      0.4550   0.8541   0.6685
 H      0.0573   0.6737   0.5782
 H      0.0588   0.7296   0.5484
 H      0.0492   0.5932   0.6235
 H      0.4366   0.7452   0.6358
 H      0.4233   0.7024   0.6026
 H      0.2992   0.5925   0.6439
 H      0.3628   0.6433   0.6405
 H      0.1234   0.8005   0.6237
 H      0.1827   0.7756   0.6442
 H      0.1109   0.7239   0.6746
 H      0.1136   0.6514   0.6934
 H      0.0044   0.6586   0.6937
 H      0.1603   0.5878   0.6032
 H      0.1154   0.5625   0.5700
 H      0.1210   0.5513   0.7137
 H      0.1876   0.5982   0.7176
 H      0.1739   0.9279   0.5475
 H      0.2369   0.8709   0.5526
 H      0.0149   0.8313   0.5151
 H      0.1334   0.7680   0.5150
 H      0.0846   0.9941   0.5239
 H      0.0476   0.9689   0.5559
 H      0.0080   0.8244   0.6192
 H      0.0470   0.7869   0.5932
 H      0.1364   0.8498   0.7190
 H      0.1776   0.8740   0.6879
 H      0.2906   0.7788   0.6895
 H      0.2802   0.8308   0.6587
 H      0.0871   0.7570   0.7321
 H      0.1513   0.9029   0.6271
 H      0.2034   0.9286   0.5985
 H      0.3520   0.8982   0.6841
 H      0.3858   0.9304   0.6524
 H      0.0074   0.8021   0.6766
 H      0.0917   0.9556   0.7165
 H      0.0246   0.9947   0.7302
 H      0.1871   0.6680   0.7732
 H      0.1575   0.6613   0.8118
 H      0.4703   0.5902   0.8629
 H      0.3031   0.5043   0.7843
 H      0.3615   0.5177   0.7566
 H      0.2730   0.6001   0.9971
 H      0.2751   0.6635   0.9757
 H      0.4269   0.5524   0.9620
 H      0.2125   0.5216   0.8803
 H      0.1861   0.5771   0.9069
 H      0.3520   0.5243   0.8727
 H      0.4689   0.6095   0.9155
 H      0.4541   0.8669   0.7828
 H      0.2970   0.7702   0.7980
 H      0.2207   0.7570   0.8076
 H      0.3987   0.5811   0.7985
 H      0.4676   0.6245   0.8042
 H      0.3748   0.6897   0.7941
 H      0.3885   0.7631   0.7737
 H      0.3621   0.8244   0.8629
 H      0.2906   0.8078   0.8508
 H      0.3805   0.6996   0.9397
 H      0.3626   0.7275   0.9753
 H      0.4903   0.9059   0.8290
 H      0.4387   0.9617   0.8377
 H      0.4133   0.9716   0.9546
 H      0.3220   0.9527   0.8664
 H      0.4550   0.8541   0.9185
 H      0.0573   0.6737   0.8282
 H      0.0588   0.7296   0.7984
 H      0.0492   0.5932   0.8735
 H      0.4366   0.7452   0.8858
 H      0.4233   0.7024   0.8526
 H      0.2992   0.5925   0.8939
 H      0.3628   0.6433   0.8905
 H      0.1234   0.8005   0.8737
 H      0.1827   0.7756   0.8942
 H      0.1109   0.7239   0.9246
 H      0.1136   0.6514   0.9434
 H      0.0044   0.6586   0.9437
 H      0.1603   0.5878   0.8532
 H      0.1154   0.5625   0.8200
 H      0.1210   0.5513   0.9637
 H      0.1876   0.5982   0.9676
 H      0.1739   0.9279   0.7975
 H      0.2369   0.8709   0.8026
 H      0.0149   0.8313   0.7651
 H      0.1334   0.7680   0.7650
 H      0.0846   0.9941   0.7739
 H      0.0476   0.9689   0.8059
 H      0.0080   0.8244   0.8692
 H      0.0470   0.7869   0.8432
 H      0.1364   0.8498   0.9690
 H      0.1776   0.8740   0.9379
 H      0.2906   0.7788   0.9395
 H      0.2802   0.8308   0.9087
 H      0.0871   0.7570   0.9821
 H      0.1513   0.9029   0.8771
 H      0.2034   0.9286   0.8485
 H      0.3520   0.8982   0.9341
 H      0.3858   0.9304   0.9024
 H      0.0074   0.8021   0.9266
 H      0.0917   0.9556   0.9665
 H      0.0246   0.9947   0.9802
 H      0.6871   0.1680   0.0232
 H      0.6575   0.1613   0.0618
 H      0.9703   0.0902   0.1129
 H      0.8031   0.0043   0.0343
 H      0.8615   0.0177   0.0066
 H      0.7730   0.1001   0.2471
 H      0.7751   0.1635   0.2257
 H      0.9269   0.0524   0.2120
 H      0.7125   0.0216   0.1303
 H      0.6861   0.0771   0.1569
 H      0.8520   0.0243   0.1227
 H      0.9689   0.1095   0.1655
 H      0.9541   0.3669   0.0328
 H      0.7970   0.2702   0.0480
 H      0.7207   0.2570   0.0576
 H      0.8987   0.0811   0.0485
 H      0.9676   0.1245   0.0542
 H      0.8748   0.1897   0.0441
 H      0.8885   0.2631   0.0237
 H      0.8621   0.3244   0.1129
 H      0.7906   0.3078   0.1008
 H      0.8805   0.1996   0.1897
 H      0.8626   0.2275   0.2253
 H      0.9903   0.4059   0.0790
 H      0.9387   0.4617   0.0877
 H      0.9133   0.4716   0.2046
 H      0.8220   0.4527   0.1164
 H      0.9550   0.3541   0.1685
 H      0.5573   0.1737   0.0782
 H      0.5588   0.2296   0.0484
 H      0.5492   0.0932   0.1235
 H      0.9366   0.2452   0.1358
 H      0.9233   0.2024   0.1026
 H      0.7992   0.0925   0.1439
 H      0.8628   0.1433   0.1405
 H      0.6234   0.3005   0.1237
 H      0.6827   0.2756   0.1442
 H      0.6109   0.2239   0.1746
 H      0.6136   0.1514   0.1934
 H      0.5044   0.1586   0.1937
 H      0.6603   0.0878   0.1032
 H      0.6154   0.0625   0.0700
 H      0.6210   0.0513   0.2137
 H      0.6876   0.0982   0.2176
 H      0.6739   0.4279   0.0475
 H      0.7369   0.3709   0.0526
 H      0.5149   0.3313   0.0151
 H      0.6334   0.2680   0.0150
 H      0.5846   0.4941   0.0239
 H      0.5476   0.4689   0.0559
 H      0.5080   0.3244   0.1192
 H      0.5470   0.2869   0.0932
 H      0.6364   0.3498   0.2190
 H      0.6776   0.3740   0.1879
 H      0.7906   0.2788   0.1895
 H      0.7802   0.3308   0.1587
 H      0.5871   0.2570   0.2321
 H      0.6513   0.4029   0.1271
 H      0.7034   0.4286   0.0985
 H      0.8520   0.3982   0.1841
 H      0.8858   0.4304   0.1524
 H      0.5074   0.3021   0.1766
 H      0.5917   0.4556   0.2165
 H      0.5246   0.4947   0.2302
 H      0.6871   0.1680   0.2732
 H      0.6575   0.1613   0.3118
 H      0.9703   0.0902   0.3629
 H      0.8031   0.0043   0.2843
 H      0.8615   0.0177   0.2566
 H      0.7730   0.1001   0.4971
 H      0.7751   0.1635   0.4757
 H      0.9269   0.0524   0.4620
 H      0.7125   0.0216   0.3803
 H      0.6861   0.0771   0.4069
 H      0.8520   0.0243   0.3727
 H      0.9689   0.1095   0.4155
 H      0.9541   0.3669   0.2828
 H      0.7970   0.2702   0.2980
 H      0.7207   0.2570   0.3076
 H      0.8987   0.0811   0.2985
 H      0.9676   0.1245   0.3042
 H      0.8748   0.1897   0.2941
 H      0.8885   0.2631   0.2737
 H      0.8621   0.3244   0.3629
 H      0.7906   0.3078   0.3508
 H      0.8805   0.1996   0.4397
 H      0.8626   0.2275   0.4753
 H      0.9903   0.4059   0.3290
 H      0.9387   0.4617   0.3377
 H      0.9133   0.4716   0.4546
 H      0.8220   0.4527   0.3664
 H      0.9550   0.3541   0.4185
 H      0.5573   0.1737   0.3282
 H      0.5588   0.2296   0.2984
 H      0.5492   0.0932   0.3735
 H      0.9366   0.2452   0.3858
 H      0.9233   0.2024   0.3526
 H      0.7992   0.0925   0.3939
 H      0.8628   0.1433   0.3905
 H      0.6234   0.3005   0.3737
 H      0.6827   0.2756   0.3942
 H      0.6109   0.2239   0.4246
 H      0.6136   0.1514   0.4434
 H      0.5044   0.1586   0.4437
 H      0.6603   0.0878   0.3532
 H      0.6154   0.0625   0.3200
 H      0.6210   0.0513   0.4637
 H      0.6876   0.0982   0.4676
 H      0.6739   0.4279   0.2975
 H      0.7369   0.3709   0.3026
 H      0.5149   0.3313   0.2651
 H      0.6334   0.2680   0.2650
 H      0.5846   0.4941   0.2739
 H      0.5476   0.4689   0.3059
 H      0.5080   0.3244   0.3692
 H      0.5470   0.2869   0.3432
 H      0.6364   0.3498   0.4690
 H      0.6776   0.3740   0.4379
 H      0.7906   0.2788   0.4395
 H      0.7802   0.3308   0.4087
 H      0.5871   0.2570   0.4821
 H      0.6513   0.4029   0.3771
 H      0.7034   0.4286   0.3485
 H      0.8520   0.3982   0.4341
 H      0.8858   0.4304   0.4024
 H      0.5074   0.3021   0.4266
 H      0.5917   0.4556   0.4665
 H      0.5246   0.4947   0.4802
 H      0.6871   0.1680   0.5232
 H      0.6575   0.1613   0.5618
 H      0.9703   0.0902   0.6129
 H      0.8031   0.0043   0.5343
 H      0.8615   0.0177   0.5066
 H      0.7730   0.1001   0.7471
 H      0.7751   0.1635   0.7257
 H      0.9269   0.0524   0.7120
 H      0.7125   0.0216   0.6303
 H      0.6861   0.0771   0.6569
 H      0.8520   0.0243   0.6227
 H      0.9689   0.1095   0.6655
 H      0.9541   0.3669   0.5328
 H      0.7970   0.2702   0.5480
 H      0.7207   0.2570   0.5576
 H      0.8987   0.0811   0.5485
 H      0.9676   0.1245   0.5542
 H      0.8748   0.1897   0.5441
 H      0.8885   0.2631   0.5237
 H      0.8621   0.3244   0.6129
 H      0.7906   0.3078   0.6008
 H      0.8805   0.1996   0.6897
 H      0.8626   0.2275   0.7253
 H      0.9903   0.4059   0.5790
 H      0.9387   0.4617   0.5877
 H      0.9133   0.4716   0.7046
 H      0.8220   0.4527   0.6164
 H      0.9550   0.3541   0.6685
 H      0.5573   0.1737   0.5782
 H      0.5588   0.2296   0.5484
 H      0.5492   0.0932   0.6235
 H      0.9366   0.2452   0.6358
 H      0.9233   0.2024   0.6026
 H      0.7992   0.0925   0.6439
 H      0.8628   0.1433   0.6405
 H      0.6234   0.3005   0.6237
 H      0.6827   0.2756   0.6442
 H      0.6109   0.2239   0.6746
 H      0.6136   0.1514   0.6934
 H      0.5044   0.1586   0.6937
 H      0.6603   0.0878   0.6032
 H      0.6154   0.0625   0.5700
 H      0.6210   0.0513   0.7137
 H      0.6876   0.0982   0.7176
 H      0.6739   0.4279   0.5475
 H      0.7369   0.3709   0.5526
 H      0.5149   0.3313   0.5151
 H      0.6334   0.2680   0.5150
 H      0.5846   0.4941   0.5239
 H      0.5476   0.4689   0.5559
 H      0.5080   0.3244   0.6192
 H      0.5470   0.2869   0.5932
 H      0.6364   0.3498   0.7190
 H      0.6776   0.3740   0.6879
 H      0.7906   0.2788   0.6895
 H      0.7802   0.3308   0.6587
 H      0.5871   0.2570   0.7321
 H      0.6513   0.4029   0.6271
 H      0.7034   0.4286   0.5985
 H      0.8520   0.3982   0.6841
 H      0.8858   0.4304   0.6524
 H      0.5074   0.3021   0.6766
 H      0.5917   0.4556   0.7165
 H      0.5246   0.4947   0.7302
 H      0.6871   0.1680   0.7732
 H      0.6575   0.1613   0.8118
 H      0.9703   0.0902   0.8629
 H      0.8031   0.0043   0.7843
 H      0.8615   0.0177   0.7566
 H      0.7730   0.1001   0.9971
 H      0.7751   0.1635   0.9757
 H      0.9269   0.0524   0.9620
 H      0.7125   0.0216   0.8803
 H      0.6861   0.0771   0.9069
 H      0.8520   0.0243   0.8727
 H      0.9689   0.1095   0.9155
 H      0.9541   0.3669   0.7828
 H      0.7970   0.2702   0.7980
 H      0.7207   0.2570   0.8076
 H      0.8987   0.0811   0.7985
 H      0.9676   0.1245   0.8042
 H      0.8748   0.1897   0.7941
 H      0.8885   0.2631   0.7737
 H      0.8621   0.3244   0.8629
 H      0.7906   0.3078   0.8508
 H      0.8805   0.1996   0.9397
 H      0.8626   0.2275   0.9753
 H      0.9903   0.4059   0.8290
 H      0.9387   0.4617   0.8377
 H      0.9133   0.4716   0.9546
 H      0.8220   0.4527   0.8664
 H      0.9550   0.3541   0.9185
 H      0.5573   0.1737   0.8282
 H      0.5588   0.2296   0.7984
 H      0.5492   0.0932   0.8735
 H      0.9366   0.2452   0.8858
 H      0.9233   0.2024   0.8526
 H      0.7992   0.0925   0.8939
 H      0.8628   0.1433   0.8905
 H      0.6234   0.3005   0.8737
 H      0.6827   0.2756   0.8942
 H      0.6109   0.2239   0.9246
 H      0.6136   0.1514   0.9434
 H      0.5044   0.1586   0.9437
 H      0.6603   0.0878   0.8532
 H      0.6154   0.0625   0.8200
 H      0.6210   0.0513   0.9637
 H      0.6876   0.0982   0.9676
 H      0.6739   0.4279   0.7975
 H      0.7369   0.3709   0.8026
 H      0.5149   0.3313   0.7651
 H      0.6334   0.2680   0.7650
 H      0.5846   0.4941   0.7739
 H      0.5476   0.4689   0.8059
 H      0.5080   0.3244   0.8692
 H      0.5470   0.2869   0.8432
 H      0.6364   0.3498   0.9690
 H      0.6776   0.3740   0.9379
 H      0.7906   0.2788   0.9395
 H      0.7802   0.3308   0.9087
 H      0.5871   0.2570   0.9821
 H      0.6513   0.4029   0.8771
 H      0.7034   0.4286   0.8485
 H      0.8520   0.3982   0.9341
 H      0.8858   0.4304   0.9024
 H      0.5074   0.3021   0.9266
 H      0.5917   0.4556   0.9665
 H      0.5246   0.4947   0.9802
 H      0.6871   0.6680   0.0232
 H      0.6575   0.6613   0.0618
 H      0.9703   0.5902   0.1129
 H      0.8031   0.5043   0.0343
 H      0.8615   0.5177   0.0066
 H      0.7730   0.6001   0.2471
 H      0.7751   0.6635   0.2257
 H      0.9269   0.5524   0.2120
 H      0.7125   0.5216   0.1303
 H      0.6861   0.5771   0.1569
 H      0.8520   0.5243   0.1227
 H      0.9689   0.6095   0.1655
 H      0.9541   0.8669   0.0328
 H      0.7970   0.7702   0.0480
 H      0.7207   0.7570   0.0576
 H      0.8987   0.5811   0.0485
 H      0.9676   0.6245   0.0542
 H      0.8748   0.6897   0.0441
 H      0.8885   0.7631   0.0237
 H      0.8621   0.8244   0.1129
 H      0.7906   0.8078   0.1008
 H      0.8805   0.6996   0.1897
 H      0.8626   0.7275   0.2253
 H      0.9903   0.9059   0.0790
 H      0.9387   0.9617   0.0877
 H      0.9133   0.9716   0.2046
 H      0.8220   0.9527   0.1164
 H      0.9550   0.8541   0.1685
 H      0.5573   0.6737   0.0782
 H      0.5588   0.7296   0.0484
 H      0.5492   0.5932   0.1235
 H      0.9366   0.7452   0.1358
 H      0.9233   0.7024   0.1026
 H      0.7992   0.5925   0.1439
 H      0.8628   0.6433   0.1405
 H      0.6234   0.8005   0.1237
 H      0.6827   0.7756   0.1442
 H      0.6109   0.7239   0.1746
 H      0.6136   0.6514   0.1934
 H      0.5044   0.6586   0.1937
 H      0.6603   0.5878   0.1032
 H      0.6154   0.5625   0.0700
 H      0.6210   0.5513   0.2137
 H      0.6876   0.5982   0.2176
 H      0.6739   0.9279   0.0475
 H      0.7369   0.8709   0.0526
 H      0.5149   0.8313   0.0151
 H      0.6334   0.7680   0.0150
 H      0.5846   0.9941   0.0239
 H      0.5476   0.9689   0.0559
 H      0.5080   0.8244   0.1192
 H      0.5470   0.7869   0.0932
 H      0.6364   0.8498   0.2190
 H      0.6776   0.8740   0.1879
 H      0.7906   0.7788   0.1895
 H      0.7802   0.8308   0.1587
 H      0.5871   0.7570   0.2321
 H      0.6513   0.9029   0.1271
 H      0.7034   0.9286   0.0985
 H      0.8520   0.8982   0.1841
 H      0.8858   0.9304   0.1524
 H      0.5074   0.8021   0.1766
 H      0.5917   0.9556   0.2165
 H      0.5246   0.9947   0.2302
 H      0.6871   0.6680   0.2732
 H      0.6575   0.6613   0.3118
 H      0.9703   0.5902   0.3629
 H      0.8031   0.5043   0.2843
 H      0.8615   0.5177   0.2566
 H      0.7730   0.6001   0.4971
 H      0.7751   0.6635   0.4757
 H      0.9269   0.5524   0.4620
 H      0.7125   0.5216   0.3803
 H      0.6861   0.5771   0.4069
 H      0.8520   0.5243   0.3727
 H      0.9689   0.6095   0.4155
 H      0.9541   0.8669   0.2828
 H      0.7970   0.7702   0.2980
 H      0.7207   0.7570   0.3076
 H      0.8987   0.5811   0.2985
 H      0.9676   0.6245   0.3042
 H      0.8748   0.6897   0.2941
 H      0.8885   0.7631   0.2737
 H      0.8621   0.8244   0.3629
 H      0.7906   0.8078   0.3508
 H      0.8805   0.6996   0.4397
 H      0.8626   0.7275   0.4753
 H      0.9903   0.9059   0.3290
 H      0.9387   0.9617   0.3377
 H      0.9133   0.9716   0.4546
 H      0.8220   0.9527   0.3664
 H      0.9550   0.8541   0.4185
 H      0.5573   0.6737   0.3282
 H      0.5588   0.7296   0.2984
 H      0.5492   0.5932   0.3735
 H      0.9366   0.7452   0.3858
 H      0.9233   0.7024   0.3526
 H      0.7992   0.5925   0.3939
 H      0.8628   0.6433   0.3905
 H      0.6234   0.8005   0.3737
 H      0.6827   0.7756   0.3942
 H      0.6109   0.7239   0.4246
 H      0.6136   0.6514   0.4434
 H      0.5044   0.6586   0.4437
 H      0.6603   0.5878   0.3532
 H      0.6154   0.5625   0.3200
 H      0.6210   0.5513   0.4637
 H      0.6876   0.5982   0.4676
 H      0.6739   0.9279   0.2975
 H      0.7369   0.8709   0.3026
 H      0.5149   0.8313   0.2651
 H      0.6334   0.7680   0.2650
 H      0.5846   0.9941   0.2739
 H      0.5476   0.9689   0.3059
 H      0.5080   0.8244   0.3692
 H      0.5470   0.7869   0.3432
 H      0.6364   0.8498   0.4690
 H      0.6776   0.8740   0.4379
 H      0.7906   0.7788   0.4395
 H      0.7802   0.8308   0.4087
 H      0.5871   0.7570   0.4821
 H      0.6513   0.9029   0.3771
 H      0.7034   0.9286   0.3485
 H      0.8520   0.8982   0.4341
 H      0.8858   0.9304   0.4024
 H      0.5074   0.8021   0.4266
 H      0.5917   0.9556   0.4665
 H      0.5246   0.9947   0.4802
 H      0.6871   0.6680   0.5232
 H      0.6575   0.6613   0.5618
 H      0.9703   0.5902   0.6129
 H      0.8031   0.5043   0.5343
 H      0.8615   0.5177   0.5066
 H      0.7730   0.6001   0.7471
 H      0.7751   0.6635   0.7257
 H      0.9269   0.5524   0.7120
 H      0.7125   0.5216   0.6303
 H      0.6861   0.5771   0.6569
 H      0.8520   0.5243   0.6227
 H      0.9689   0.6095   0.6655
 H      0.9541   0.8669   0.5328
 H      0.7970   0.7702   0.5480
 H      0.7207   0.7570   0.5576
 H      0.8987   0.5811   0.5485
 H      0.9676   0.6245   0.5542
 H      0.8748   0.6897   0.5441
 H      0.8885   0.7631   0.5237
 H      0.8621   0.8244   0.6129
 H      0.7906   0.8078   0.6008
 H      0.8805   0.6996   0.6897
 H      0.8626   0.7275   0.7253
 H      0.9903   0.9059   0.5790
 H      0.9387   0.9617   0.5877
 H      0.9133   0.9716   0.7046
 H      0.8220   0.9527   0.6164
 H      0.9550   0.8541   0.6685
 H      0.5573   0.6737   0.5782
 H      0.5588   0.7296   0.5484
 H      0.5492   0.5932   0.6235
 H      0.9366   0.7452   0.6358
 H      0.9233   0.7024   0.6026
 H      0.7992   0.5925   0.6439
 H      0.8628   0.6433   0.6405
 H      0.6234   0.8005   0.6237
 H      0.6827   0.7756   0.6442
 H      0.6109   0.7239   0.6746
 H      0.6136   0.6514   0.6934
 H      0.5044   0.6586   0.6937
 H      0.6603   0.5878   0.6032
 H      0.6154   0.5625   0.5700
 H      0.6210   0.5513   0.7137
 H      0.6876   0.5982   0.7176
 H      0.6739   0.9279   0.5475
 H      0.7369   0.8709   0.5526
 H      0.5149   0.8313   0.5151
 H      0.6334   0.7680   0.5150
 H      0.5846   0.9941   0.5239
 H      0.5476   0.9689   0.5559
 H      0.5080   0.8244   0.6192
 H      0.5470   0.7869   0.5932
 H      0.6364   0.8498   0.7190
 H      0.6776   0.8740   0.6879
 H      0.7906   0.7788   0.6895
 H      0.7802   0.8308   0.6587
 H      0.5871   0.7570   0.7321
 H      0.6513   0.9029   0.6271
 H      0.7034   0.9286   0.5985
 H      0.8520   0.8982   0.6841
 H      0.8858   0.9304   0.6524
 H      0.5074   0.8021   0.6766
 H      0.5917   0.9556   0.7165
 H      0.5246   0.9947   0.7302
 H      0.6871   0.6680   0.7732
 H      0.6575   0.6613   0.8118
 H      0.9703   0.5902   0.8629
 H      0.8031   0.5043   0.7843
 H      0.8615   0.5177   0.7566
 H      0.7730   0.6001   0.9971
 H      0.7751   0.6635   0.9757
 H      0.9269   0.5524   0.9620
 H      0.7125   0.5216   0.8803
 H      0.6861   0.5771   0.9069
 H      0.8520   0.5243   0.8727
 H      0.9689   0.6095   0.9155
 H      0.9541   0.8669   0.7828
 H      0.7970   0.7702   0.7980
 H      0.7207   0.7570   0.8076
 H      0.8987   0.5811   0.7985
 H      0.9676   0.6245   0.8042
 H      0.8748   0.6897   0.7941
 H      0.8885   0.7631   0.7737
 H      0.8621   0.8244   0.8629
 H      0.7906   0.8078   0.8508
 H      0.8805   0.6996   0.9397
 H      0.8626   0.7275   0.9753
 H      0.9903   0.9059   0.8290
 H      0.9387   0.9617   0.8377
 H      0.9133   0.9716   0.9546
 H      0.8220   0.9527   0.8664
 H      0.9550   0.8541   0.9185
 H      0.5573   0.6737   0.8282
 H      0.5588   0.7296   0.7984
 H      0.5492   0.5932   0.8735
 H      0.9366   0.7452   0.8858
 H      0.9233   0.7024   0.8526
 H      0.7992   0.5925   0.8939
 H      0.8628   0.6433   0.8905
 H      0.6234   0.8005   0.8737
 H      0.6827   0.7756   0.8942
 H      0.6109   0.7239   0.9246
 H      0.6136   0.6514   0.9434
 H      0.5044   0.6586   0.9437
 H      0.6603   0.5878   0.8532
 H      0.6154   0.5625   0.8200
 H      0.6210   0.5513   0.9637
 H      0.6876   0.5982   0.9676
 H      0.6739   0.9279   0.7975
 H      0.7369   0.8709   0.8026
 H      0.5149   0.8313   0.7651
 H      0.6334   0.7680   0.7650
 H      0.5846   0.9941   0.7739
 H      0.5476   0.9689   0.8059
 H      0.5080   0.8244   0.8692
 H      0.5470   0.7869   0.8432
 H      0.6364   0.8498   0.9690
 H      0.6776   0.8740   0.9379
 H      0.7906   0.7788   0.9395
 H      0.7802   0.8308   0.9087
 H      0.5871   0.7570   0.9821
 H      0.6513   0.9029   0.8771
 H      0.7034   0.9286   0.8485
 H      0.8520   0.8982   0.9341
 H      0.8858   0.9304   0.9024
 H      0.5074   0.8021   0.9266
 H      0.5917   0.9556   0.9665
 H      0.5246   0.9947   0.9802
EOF
$ECHO "  running the calculation with 512 H2O molecules...\c"
if test "0$1" -ge 512 ; then
    $FPMD_COMMAND < h2o-512.in > h2o-512.out
    check_failure $?
    $ECHO " done"
else
    $ECHO " skipped" # too big, don't run
fi

$ECHO
$ECHO "$EXAMPLE_DIR : done"
